Fasitibant , Bradykinin B2 receptor antagonist, CAS No.869939-83-3, Bradykinin B2 receptor antagonist

CAS: 869939-83-3 Cat. No.: F671103 Molecular Weight: 764.8 PubChem CID: 11498853

Synonyms

Fasitibant | 1-PIPERAZINEPENTANAMINIUM, .DELTA.-AMINO-4-((4-(((2,4-DICHLORO-3-(((2,4-DIMETHYL-8-QUINOLINYL)OXY)METHYL)PHENYL)SULFONYL)AMINO)TETRAHYDRO-2H-PYRAN-4-YL)CARBONYL)-N,N,N-TRIMETHYL-.EPSILON.-OXO-, (.DELTA.S)- | Fasitibant free base | Fasitibant

Storage

Room temperature

Specifications

Synonyms

Fasitibant | 1-PIPERAZINEPENTANAMINIUM, .DELTA.-AMINO-4-((4-(((2, 4-DICHLORO-3-(((2, 4-DIMETHYL-8-QUINOLINYL)OXY)METHYL)PHENYL)SULFONYL)AMINO)TETRAHYDRO-2H-PYRAN-4-YL)CARBONYL)-N, N, N-TRIMETHYL-.EPSILON.-OXO-, (.DELTA.S)- | Fasitibant free base | Fasitibant

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Bradykinin B2 receptor antagonist

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)C(CCC[N+](C)(C)C)N)Cl)C
• IUPAC Name: [(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium
• InChIKey: FQVSDHOWSLEEKJ-LJAQVGFWSA-N
• INCHI: 1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1
• Isomeric SMILES: CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)[C@H](CCC[N+](C)(C)C)N)Cl)C
• PubChem CID: 11498853
• Molecular Weight: 764.8

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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: Quinolines and derivatives Benzenesulfonamides Benzenesulfonyl compounds Dichlorobenzenes Methylpyridines Alkyl aryl ethers Piperazines Oxanes Aryl chlorides Organosulfonamides Heteroaromatic compounds Tetraalkylammonium salts Aminosulfonyl compounds Tertiary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Quinoline - Benzenesulfonamide - Benzenesulfonyl group - 1,3-dichlorobenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Methylpyridine - Aryl chloride - Aryl halide - 1,4-diazinane - Oxane - Piperazine - Pyridine - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Tetraalkylammonium salt - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Quaternary ammonium salt - Sulfonyl - Tertiary carboxylic acid amide - Aminosulfonyl compound - Heteroaromatic compound - Carboxamide group - Dialkyl ether - Ether - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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 (0 Activities)

Discover Target: BDKRB2

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

Chemical and Physical Properties

• Molecular Weight: 764.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 763.281 Da
• Monoisotopic Mass: 763.281 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 1
• Complexity: 1290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1