WAY-299905 - 10mM in DMSO , CAS No.82408-04-6

CAS: 82408-04-6 Cat. No.: W426130 Molecular Weight: 363.42 PubChem CID: 302312

GRADE & PURITY 10mM in DMSO

Synonyms

HMS574P08 | Oprea1_688109 | Antioxidant agent-7 | 11-(4-nitrophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydrodibenzo[b,e][1,4]diazepin-1-one | 2-Cyano-3,3-bis(methylthio)-2-propenoic acid methyl ester | AB00080862-01 | AKOS000621976 | SMR000472993 | 9,9-dimet

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

a-glucosidase inhibitor; HCV inhibitors;

Specifications

Synonyms

HMS574P08 | Oprea1_688109 | Antioxidant agent-7 | 11-(4-nitrophenyl)-3, 3-dimethyl-2, 3, 4, 5, 10, 11-hexahydrodibenzo[b, e][1, 4]diazepin-1-one | 2-Cyano-3, 3-bis(methylthio)-2-propenoic acid methyl ester | AB00080862-01 | AKOS000621976 | SMR000472993 | 9, 9-dimet

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 528767796
• Canonical Smiles: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
• IUPAC Name: 9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• InChIKey: UGGUUWQHYLAINX-UHFFFAOYSA-N
• INCHI: 1S/C21H21N3O3/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(10-8-13)24(26)27)23-16-6-4-3-5-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3
• Isomeric SMILES: CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
• PubChem CID: 302312
• Molecular Weight: 363.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Secondary alkylarylamines Cyclohexenones Aralkylamines 1,4-diazepines Vinylogous amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Nitrobenzene - Nitroaromatic compound - Para-diazepine - Cyclohexenone - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Ketone - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Enamine - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organic oxide - Amine - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 363.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 363.158 Da
• Monoisotopic Mass: 363.158 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 644.000
• 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