DSM265 - Moligand™, ≥99% , CAS No.1282041-94-4

CAS: 1282041-94-4 Cat. No.: D649991 Summenformel: C₁₄H₁₂F₇N₅S Molekulargewicht: 415.33 EG-Nummer: 826-984-9 PubChem CID: 51347395

QUALITÄT & REINHEIT Moligand™, ≥99%

Synonyms

2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-DIFLUOROETHYL)-5-METHYL-N-(4-(PENTAFLUORO-.LAMBDA.6-SULFANYL)PHENYL) (1,2,4)TRIAZOLO(1,5-A)PYRIMIDIN-7-AMINE|2-(1,1-Difluoroethyl)-5-methyl-N-(4-(pentafluoro-lambda6-sulfanyl)phenyl) (1,2,4)triazolo(1,5-a)pyrimidin-7-amine|DSM-265; DSM 265|DSM265|DSM-265|Sulfur, [4-[[2-(1,1-difluoroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]pentafluoro-, (OC-6-21)-|Sulfur, (4-((2-(1,1-difluoroethyl)-5-methyl(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)phenyl)pentafluoro-, (oc-6-21)-|2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-difluoroethyl)-5-methyl-N-(4-(pentafluoro-l6-sulfanyl)phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine|2-(1,1-Difluoroethyl)-5-methyl-n-(4-(pentafluoro-l6-sulfaneyl)phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

DSM265 is a long-duration inhibitor of P. falciparum dihydroorotate dehydrogenase ( Pf DHODH ) with an IC 50 of 8.9 nM. DSM265 can also inhibit the growth of Pf 3D7 parasites with an EC 50 of 4.3 nM

In Vivo

DSM265 (0.5 to 75 mg/kg; Oral administration; twice daily; for 4 days; NOD- scid IL-2Rγ (NSG) mice) has potent in vivo antimalarial activity with 90% effective dose ( ED 90 ) of 3 mg/kg per day (1.5 mg/kg twice daily). The maximum rate of parasite killing occurred at and above a dose of 13 mg/kg per day (6.4 mg/kg twice daily). DSM265 has moderate terminal elimination half-life (t 1/2 ) of 2-4 hours for mice (0.5 to 75 mg/kg, oral). MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: NOD- scid IL-2Rγ (NSG) mice (23-36 g)Dosage: 0.5 to 75 mg/kg Administration: Oral administration; twice daily; for 4 days Result: Had potent antimalarial activity with 90% effective dose ( ED 90 ) of 3 mg/kg per day (1.5 mg/kg twice daily).

Form:Solid

IC50& Target:IC50: 8.9 nM ( Pf DHODH), EC50: 4.3 nM ( P. falciparum 3D7 parasites)

Spezifikationen

Synonyme

2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | 2-(1,1-DIFLUOROETHYL)-5-METHYL-N-(4-(PENTAFLUORO-.LAMBDA.6-SULFANYL)PHENYL) (1,2,4)TRIAZOLO(1,5-A)PYRIMIDIN-7-AMINE | 2-(1,1-Difluoroethyl)-5-methyl-N-(4-(pentafluoro-lambda6-sulfanyl)phenyl) (1,2,4)triazolo(1,5-a)pyrimidin-7 Show more

Spezifikationen & Reinheit

Moligand™, ≥99%

Biochemische und physiologische Mechanismen

DSM265 is a long-duration inhibitor of P. falciparum dihydroorotate dehydrogenase ( Pf DHODH ) with an IC 50 of 8.9 nM. DSM265 can also inhibit the growth of Pf 3D7 parasites with an EC 50 of 4.3 nM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥99%

Produkteigenschaften

ALogP

6.5

Namen und Kennungen

Pubchem Sid

528764234

Kanonisches Lächeln

CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F

IUPAC Name

2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

InChIKey

OIZSVTOIBNSVOS-UHFFFAOYSA-N

INCHI

1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3

Isomere SMILES

CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F

PubChem CID

51347395

Molekulargewicht

415.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Aniline and substituted anilines Aminopyrimidines and derivatives Triazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organosulfur compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aniline or substituted anilines - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - 1,2,4-triazole - Triazole - Azole - Heteroaromatic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Alkyl halide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

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

Zugehörige Ziele (menschlich)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (3 Activities)

Discover Target: KCNH2

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

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

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

KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)

Discover Target: KCNA5

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

HepG2 (196354 Activities)

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Liver microsomes (16955 Activities)

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

Liver (3974 Activities)

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

Zugehörige Ziele (nicht menschlich)

Plasmodium falciparum (966862 Activities)

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

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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L1210 (27553 Activities)

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Plasmodium cynomolgi (553 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasmodium vivax (152 Activities)

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

Plasma (328 Activities)

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8238086 Cytochrome P450 (0 Activities)

Discover Target: 8238086

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 50 mg/mL (120.39 mM; Need ultrasonic) Ethanol : 11.11 mg/mL (26.75 mM; Need ultrasonic)
• Molekulargewicht: 415.330 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 415.07 Da
• Monoisotopic Mass: 415.07 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 566.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1