Sulindac - Moligand™, ≥98% , Cyclooxygenase inhibitor, CAS No.38194-50-2, Cyclooxygenase inhibitor

CAS: 38194-50-2 Cat. No.: S125148 Summenformel: C₂₀H₁₇FO₃S Molekulargewicht: 356.41 EG-Nummer: 253-819-2 PubChem CID: 1548887

QUALITÄT & REINHEIT Moligand™, ≥98%

Synonyms

1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-, (Z)- | Aflodac | SULINDAC (USP MONOGRAPH) | UNII-184SNS8VUH | CCG-39264 | Sulindaco (INN-Spanish) | Pharmakon1600-01500556 | SCHEMBL4202 | SULINDAC [VANDF] | Sulindac sul

Storage

Room temperature

Shipped In

Normal

Übersicht

Sulindac (Clinoril) is a non-steroidal anti-inflammatory agent of the arylalkanoic acid class.
Treatment of human colorectal cancer cell lines induces MRP1 and MRP3 but not other members of the MRP family. Reported to significantly increase the cytotoxicity of the anthracyclines (doxorubicin, daunorubicin and epirubicin), as well as teniposide, VP-

Spezifikationen

Synonyme

1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-, (Z)- | Aflodac | SULINDAC (USP MONOGRAPH) | UNII-184SNS8VUH | CCG-39264 | Sulindaco (INN-Spanish) | Pharmakon1600-01500556 | SCHEMBL4202 | SULINDAC [VANDF] | Sulindac sul

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Sulindac inhibits the NF-κB pathway. Sulindac is a non-steroidal anti-inflammatory drug. Sulindac reduces the level and activity of several cyclin-dependent kinases (CDKs) and induces apoptosis. Sulindac metabolizes to sulindac sulfide, a Cox (cyclooxygen

Storage

Room temperature

Verschickt in

Normal

Note

Moligand™

Aktionsart

ANTAGONIST, INHIBITOR

Mechanismus der Wirkung

Cyclooxygenase inhibitor

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Produkteigenschaften

ALogP

3.4

Namen und Kennungen

Pubchem Sid

488191949

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191949

Kanonisches Lächeln

CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O

IUPAC Name

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

InChIKey

MLKXDPUZXIRXEP-MFOYZWKCSA-N

INCHI

1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Isomere SMILES

CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O

WGK Deutschland

3

RTECS

NK8226000

Alternative CAS-Nummer

32004-68-5,38194-50-2,9000-14-0

PubChem CID

1548887

NSC-Nummer

757344

MeSH-Eintrag

Aclin;Apo Sulin;Apo-Sulin;Arthrobid;Arthrocine;Chibret;Clinoril;Copal;Kenalin;Klinoril;MK 231;MK-231;MK231;Novo Sundac;Novo-Sundac;Nu Sulindac;Nu-Sulindac;Sulindac;Sulindal

Molekulargewicht

356.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Phenyl sulfoxides Aryl fluorides Sulfoxides Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenyl sulfoxide - Indene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Sulfoxide - Sulfinyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• External Descriptors: organofluorine compound - monocarboxylic acid - sulfoxide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

RXRA Tclin Retinoic acid receptor RXR-alpha (1 Activities)

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PTGS1 Tclin Prostaglandin G/H synthase 1 (1 Activities)

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PTGS2 Tclin Prostaglandin G/H synthase 2 (1 Activities)

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C5 Tclin Complement C5 (1 Activities)

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AKR1B1 Tclin Aldose reductase (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GLRA1 Tclin Glycine receptor subunit alpha-1 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

INSR Tclin Insulin receptor (5558 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GCGR Tclin Glucagon receptor (2563 Activities)

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Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Glo1 Glyoxalase I (4 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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PTGES Prostaglandin E synthase (10 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Ntsr1 Neurotensin receptor 1 (48 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Bdkrb1 Bradykinin B1 receptor (77 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Glra1 Glycine receptor subunit alpha-1 (65 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Pneumocystis carinii (749 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Entamoeba histolytica (2676 Activities)

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Cryptosporidium parvum (1150 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Leishmania amazonensis (3813 Activities)

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Leishmania donovani (89745 Activities)

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Leishmania major (2877 Activities)

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Leishmania mexicana (936 Activities)

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Trypanosoma cruzi (99888 Activities)

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Trichomonas vaginalis (2376 Activities)

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Toxoplasma gondii (4585 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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MDCK (10148 Activities)

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N2a (708 Activities)

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RAW264.7 (28094 Activities)

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NIH3T3 (5395 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water (0.05 mg/ml at 25 °C), methanol (50 mg/ml), ethanol (9 mg/ml at 25 °C), DMSO (71 mg/ml at 25 °C), and DMF (~ 30 mg/ml).
• Schmelzpunkt (°C): 184 °C
• Molekulargewicht: 356.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.088 Da
• Monoisotopic Mass: 356.088 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1