4'-[[6-(2-(4'-Fluoro)phenethylamino)carboxyl-4-methyl-2-propyl-1H-benzimidazolyl]methyl]-2-biphenyl carboxylic acid

ID: ALA1945149

Chembl Id: CHEMBL1945149

PubChem CID: 57380649

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)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Standard InChI:  InChI=1S/C34H32FN3O3/c1-3-6-31-37-32-22(2)19-26(33(39)36-18-17-23-11-15-27(35)16-12-23)20-30(32)38(31)21-24-9-13-25(14-10-24)28-7-4-5-8-29(28)34(40)41/h4-5,7-16,19-20H,3,6,17-18,21H2,1-2H3,(H,36,39)(H,40,41)

Standard InChI Key:  SGICQOPXUHBZIZ-UHFFFAOYSA-N

Associated Targets(Human)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Photobacterium phosphoreum (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 549.65Molecular Weight (Monoisotopic): 549.2428AlogP: 6.82#Rotatable Bonds: 10
Polar Surface Area: 84.22Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.68CX Basic pKa: 5.70CX LogP: 5.95CX LogD: 4.48
Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.20Np Likeness Score: -1.19

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]

Source