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2-Butyl-5-(2-chloro-phenyl)-3-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid ID: ALA332897
Chembl Id: CHEMBL332897
PubChem CID: 14971639
Max Phase: Preclinical
Molecular Formula: C28H25ClN6O2
Molecular Weight: 513.00
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: L-158854 | CHEMBL332897|SCHEMBL13449214|BDBM50042580|L-158854|2-Butyl-5-(2-chloro-phenyl)-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
Canonical SMILES: CCCCc1nc(-c2ccccc2Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C28H25ClN6O2/c1-2-3-12-24-30-25(22-10-6-7-11-23(22)29)26(28(36)37)35(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-31-33-34-32-27/h4-11,13-16H,2-3,12,17H2,1H3,(H,36,37)(H,31,32,33,34)
Standard InChI Key: QPMQVADGYRHDLZ-UHFFFAOYSA-N
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: 513.00Molecular Weight (Monoisotopic): 512.1728AlogP: 6.14#Rotatable Bonds: 9Polar Surface Area: 109.58Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 0.94CX Basic pKa: 5.85CX LogP: 5.26CX LogD: 2.64Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.25Np Likeness Score: -1.06
References 1. Ashton WT, Hutchins SM, Greenlee WJ, Doss GA, Chang RS, Lotti VJ, Faust KA, Chen TB, Zingaro GJ, Kivlighn SD.. (1993) Nonpeptide angiotensin II antagonists derived from 1H-pyrazole-5-carboxylates and 4-aryl-1H-imidazole-5-carboxylates., 36 (23): [PMID:8246227 ] [10.1021/jm00075a014 ] 2. Naik P, Murumkar P, Giridhar R, Yadav MR.. (2010) Angiotensin II receptor type 1 (AT1) selective nonpeptidic antagonists--a perspective., 18 (24): [PMID:21071232 ] [10.1016/j.bmc.2010.10.043 ] 3. Li G, Cheng Y, Han C, Song C, Huang N, Du Y.. (2022) Pyrazole-containing pharmaceuticals: target, pharmacological activity, and their SAR studies., 13 (11.0): [PMID:36439976 ] [10.1039/d2md00206j ]