FR167344 - Moligand™ , Antagonist of B 2 receptor, CAS No.F610395, Antagonist of B 2 receptor

CAS: F610395 Cat. No.: F610395 PubChem CID: 9810391

GRADE & PURITY Moligand™

Synonyms

FR 167344;FR-167344

Storage

Room temperature

Specifications

Synonyms

FR 167344;FR-167344

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of B 2 receptor

Names and Identifiers

• Canonical Smiles: O=C(/C=C/c1ccc(cc1)C(=O)N(C)C)NCC(=O)N(c1ccc(c(c1Cl)COc1cccn2c1nc(c2Br)C)Cl)C
• IUPAC Name: 4-[(E)-3-[[2-[[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-methylamino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
• InChIKey: NDOBHDUXUJNXHX-NTEUORMPSA-N
• INCHI: 1S/C30H28BrCl2N5O4/c1-18-28(31)38-15-5-6-24(29(38)35-18)42-17-21-22(32)12-13-23(27(21)33)37(4)26(40)16-34-25(39)14-9-19-7-10-20(11-8-19)30(41)36(2)3/h5-15H,16-17H2,1-4H3,(H,34,39)/b14-9+
• Isomeric SMILES: CC1=C(N2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)N(C)C)Cl)Br
• PubChem CID: 9810391

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cinnamic acid amides Alpha amino acid amides Benzamides Anilides Imidazo[1,2-a]pyridines Imidazopyridines Styrenes Benzoyl derivatives Dichlorobenzenes Alkyl aryl ethers Aryl bromides Aryl chlorides Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Cinnamic acid amide - Cinnamic acid or derivatives - Benzamide - Imidazo[1,2-a]pyridine - Benzoic acid or derivatives - Imidazopyridine - Anilide - Benzoyl - 1,3-dichlorobenzene - Styrene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Pyridine - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organic oxide - Organobromide - Organic oxygen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

BDKRB2 Tclin B2 bradykinin receptor (1 Activities)

Discover Target: BDKRB2

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

Chemical and Physical Properties

• Molecular Weight: 673.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 671.07 Da
• Monoisotopic Mass: 671.07 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 981.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1