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

ID: ALA4572397

Chembl Id: CHEMBL4572397

PubChem CID: 155564499

Max Phase: Preclinical

Molecular Formula: C28H19ClN4O4

Molecular Weight: 510.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)c(C(=O)O)c1

Standard InChI:  InChI=1S/C28H19ClN4O4/c29-19-10-12-20(13-11-19)30-27(35)18-9-14-22(21(15-18)28(36)37)33-26(34)17-7-5-16(6-8-17)25-31-23-3-1-2-4-24(23)32-25/h1-15H,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

Standard InChI Key:  KSEMOESNHRVXBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4572397

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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: 510.94

Molecular Weight (Monoisotopic): 510.1095

AlogP: 6.09

#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: 5.08

CX LogP: 4.95

CX LogD: 3.07

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.24

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data