2-(4-(5-Chloro-1H-benzo[d]imidazol-2-yl)benzamido)-5-(4-chlorophenylcarbamoyl)benzoic acid

ID: ALA4587461

Chembl Id: CHEMBL4587461

PubChem CID: 90157071

Max Phase: Preclinical

Molecular Formula: C28H18Cl2N4O4

Molecular Weight: 545.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)c(C(=O)O)c1

Standard InChI:  InChI=1S/C28H18Cl2N4O4/c29-18-6-9-20(10-7-18)31-27(36)17-5-11-22(21(13-17)28(37)38)34-26(35)16-3-1-15(2-4-16)25-32-23-12-8-19(30)14-24(23)33-25/h1-14H,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

Standard InChI Key:  NUQDAWHYGSUYSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587461

   2-[[4-(6-chloro-1H-benzimidazol-2-yl)benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 545.38

Molecular Weight (Monoisotopic): 544.0705

AlogP: 6.74

#Rotatable Bonds: 6

Polar Surface Area: 124.18

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: 4.87

CX LogP: 5.63

CX LogD: 3.63

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.24

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data