2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide - Moligand™ , Antagonist of B 1 receptor, CAS No.R608661, Antagonist of B 1 receptor

CAS: R608661 Cat. No.: R608661 PubChem CID: 9916412

GRADE & PURITY Moligand™

Synonyms

compound 11

Storage

Room temperature

Specifications

Synonyms

compound 11

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of B 1 receptor

Names and Identifiers

• Canonical Smiles: O=C(C[C@@H]1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
• IUPAC Name: 2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
• InChIKey: HYJYRDCPGUEYND-XMMPIXPASA-N
• INCHI: 1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
• Isomeric SMILES: C1CN=C(N1)C2=CC=C(C=C2)CCNC(=O)C[C@@H]3C(=O)NC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)Cl)Cl
• PubChem CID: 9916412

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Dichlorobenzenes Organosulfonamides Aryl chlorides Imidolactams Sulfonyls Imidazolines Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Carboxamidines Carbonyl compounds Hydrocarbon derivatives Organic oxides Amines Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Imidolactam - Organosulfonic acid amide - Aryl halide - 2-imidazoline - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Amidine - Carboxylic acid amidine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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)

BDKRB1 Tchem B1 bradykinin receptor (12 Activities)

Discover Target: BDKRB1

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

BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

Discover Target: BDKRB2

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

Associated Targets(non-human)

Bdkrb1 Bradykinin B1 receptor (77 Activities)

Discover Target: Bdkrb1

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

Mechanisms of Action