3-{1-[(2-Chlorophenyl)methyl]-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole-5-yl}propanoic acid

ID: ALA4251024

Chembl Id: CHEMBL4251024

PubChem CID: 145985137

Max Phase: Preclinical

Molecular Formula: C29H31ClN2O2

Molecular Weight: 475.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)c2nc3cc(CCC(=O)O)ccc3n2Cc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C29H31ClN2O2/c1-19(2)16-21-8-12-23(13-9-21)20(3)29-31-26-17-22(11-15-28(33)34)10-14-27(26)32(29)18-24-6-4-5-7-25(24)30/h4-10,12-14,17,19-20H,11,15-16,18H2,1-3H3,(H,33,34)

Standard InChI Key:  SIFBQIMEQWYVBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4251024

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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: 475.03

Molecular Weight (Monoisotopic): 474.2074

AlogP: 7.11

#Rotatable Bonds: 9

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.11

CX Basic pKa: 5.30

CX LogP: 6.85

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -0.82

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