RWJ-351647 - Moligand™ , Antagonist of V 1A receptor;Antagonist of V 2 receptor, CAS No.R613340, Antagonist of V 1A receptor;Antagonist of V 2 receptor

CAS: R613340 Cat. No.: R613340 PubChem CID: 9807249

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of V 1A receptor;Antagonist of V 2 receptor

Names and Identifiers

• Canonical Smiles: Clc1cc(ccc1C(=O)N1C[C@H]2COCCN2Cc2c1cccc2)NC(=O)c1ccccc1c1ccccc1
• IUPAC Name: N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide
• InChIKey: TYWBAYRNYLDJBB-VWLOTQADSA-N
• INCHI: 1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)/t25-/m0/s1
• Isomeric SMILES: C1COC[C@H]2N1CC3=CC=CC=C3N(C2)C(=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6)Cl
• PubChem CID: 9807249

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Biphenyls and derivatives 1,4-benzodiazepines 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Aralkylamines Chlorobenzenes Morpholines Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Biphenyl - Benzodiazepine - 1,4-benzodiazepine - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Vinylogous halide - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Tertiary amine - Carboxamide group - Tertiary aliphatic amine - Amino acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

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

AVPR2 Tclin Vasopressin V2 receptor (1 Activities)

Discover Target: AVPR2

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