N-(2-(3-(trifluoromethyl)phenylcarbamoyl)phenyl)-1H-benzo[d]imidazole-7-carboxamide

ID: ALA3715676

Chembl Id: CHEMBL3715676

PubChem CID: 118037864

Max Phase: Preclinical

Molecular Formula: C22H15F3N4O2

Molecular Weight: 424.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)c1cccc2nc[nH]c12

Standard InChI:  InChI=1S/C22H15F3N4O2/c23-22(24,25)13-5-3-6-14(11-13)28-20(30)15-7-1-2-9-17(15)29-21(31)16-8-4-10-18-19(16)27-12-26-18/h1-12H,(H,26,27)(H,28,30)(H,29,31)

Standard InChI Key:  AZCSFLKUENJDTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715676

   N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide

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: 424.38

Molecular Weight (Monoisotopic): 424.1147

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.49

CX Basic pKa: 4.71

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.44

References

1.  (2015)  Modulators of the relaxin receptor 1, 

Source

Source(1):

• Patent Bioactivity Data