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4'-[[6-(2-(2'-Fluoro)phenethylamino)carboxyl-4-methyl-2-propyl-1H-benzimidazolyl]methyl]-2-biphenyl carboxylic acid ID: ALA1945148
Chembl Id: CHEMBL1945148
PubChem CID: 57380648
Max Phase: Preclinical
Molecular Formula: C34H32FN3O3
Molecular Weight: 549.65
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3F)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Standard InChI: InChI=1S/C34H32FN3O3/c1-3-8-31-37-32-22(2)19-26(33(39)36-18-17-25-9-4-7-12-29(25)35)20-30(32)38(31)21-23-13-15-24(16-14-23)27-10-5-6-11-28(27)34(40)41/h4-7,9-16,19-20H,3,8,17-18,21H2,1-2H3,(H,36,39)(H,40,41)
Standard InChI Key: UEBSEYNILIIMEL-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 549.65Molecular Weight (Monoisotopic): 549.2428AlogP: 6.82#Rotatable Bonds: 10Polar Surface Area: 84.22Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.68CX Basic pKa: 5.70CX LogP: 5.95CX LogD: 4.48Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.20Np Likeness Score: -1.31
References 1. Wang JL, Zhang J, Zhou ZM, Li ZH, Xue WZ, Xu D, Hao LP, Han XF, Fei F, Liu T, Liang AH.. (2012) Design, synthesis and biological evaluation of 6-substituted aminocarbonyl benzimidazole derivatives as nonpeptidic angiotensin II AT1 receptor antagonists., 49 [PMID:22309912 ] [10.1016/j.ejmech.2012.01.009 ]