FASITIBANT CHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 7J764K70IG

Structure

InChI Key ZNHJDJYKDVGQSH-JMAPEOGHSA-M
Smiles Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-]
InChI
InChI=1S/C36H49Cl2N6O6S.ClH/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;1H/q+1;/p-1/t29-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H49Cl3N6O6S
Molecular Weight 800.25
AlogP 4.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 144.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 51.0

Pharmacology

Mechanism of Action Action Reference
Bradykinin B2 receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
- 0.05 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.05 - - -

Target Conservation

Protein: Bradykinin B2 receptor
Description: B2 bradykinin receptor
Organism : Homo sapiens
P30411 ENSG00000168398

Cross References

Resources Reference
ChEMBL CHEMBL541758
FDA SRS 7J764K70IG
PubChem 11535140
SureChEMBL SCHEMBL3552797
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