WAY-300176 - 10mM in DMSO , CAS No.330958-01-5

CAS: 330958-01-5 Cat. No.: W423384 Summenformel: C₂₁H₂₁FN₂O Molekulargewicht: 336.4 EG-Nummer: 163-490-6 PubChem CID: 2885983

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

α-glucosidase inhibitors; block the protein-protein interactions between AF9/ENL and DOT1L, therefore inhibiting MLL-fusion protein associated leukemia;

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Produkteigenschaften

ALogP

4.043

HBD-Zahl

2

Rotationsfähige Bindung

1

Namen und Kennungen

Kanonisches Lächeln

CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)F)C(=O)C1)C

IUPAC Name

6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

InChIKey

ZJUIKJDXRMNKLF-UHFFFAOYSA-N

INCHI

1S/C21H21FN2O/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(22)10-8-13)24-16-6-4-3-5-15(16)23-17/h3-10,20,23-24H,11-12H2,1-2H3

Isomere SMILES

CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)F)C(=O)C1)C

PubChem CID

2885983

Molekulargewicht

336.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes Cyclohexenones Aralkylamines 1,4-diazepines Aryl fluorides Vinylogous amides Enamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Cyclohexenone - Aralkylamine - Secondary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Ketone - Azacycle - Secondary amine - Enamine - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

Discover Target: APOBEC3G

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

Zugehörige Ziele (nicht menschlich)

Plasmodium falciparum (966862 Activities)

Explore this target

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 336.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 336.164 Da
• Monoisotopic Mass: 336.164 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 562.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1