4-{1-[(2-Chlorophenyl)methyl]-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole-5-yl}benzoic acid

ID: ALA4246749

Chembl Id: CHEMBL4246749

PubChem CID: 145985303

Max Phase: Preclinical

Molecular Formula: C33H31ClN2O2

Molecular Weight: 523.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)c2nc3cc(-c4ccc(C(=O)O)cc4)ccc3n2Cc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C33H31ClN2O2/c1-21(2)18-23-8-10-24(11-9-23)22(3)32-35-30-19-27(25-12-14-26(15-13-25)33(37)38)16-17-31(30)36(32)20-28-6-4-5-7-29(28)34/h4-17,19,21-22H,18,20H2,1-3H3,(H,37,38)

Standard InChI Key:  RBTVLIKFGSTVHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4246749

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 523.08

Molecular Weight (Monoisotopic): 522.2074

AlogP: 8.45

#Rotatable Bonds: 8

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.03

CX Basic pKa: 5.24

CX LogP: 8.04

CX LogD: 6.26

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.90

References

1. Gür ZT, Çalışkan B, Garscha U, Olgaç A, Schubert US, Gerstmeier J, Werz O, Banoglu E..  (2018)  Identification of multi-target inhibitors of leukotriene and prostaglandin E2 biosynthesis by structural tuning of the FLAP inhibitor BRP-7.,  150  [PMID:29597170] [10.1016/j.ejmech.2018.03.045]

Source

Source(1):

• Scientific Literature