N-(4-methoxyphenyl)-2-(2-(thiazol-4-yl)-1H-benzo[d]imidazol-1-yl)acetamide

ID: ALA1957232

Chembl Id: CHEMBL1957232

PubChem CID: 6618978

Max Phase: Preclinical

Molecular Formula: C19H16N4O2S

Molecular Weight: 364.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H16N4O2S/c1-25-14-8-6-13(7-9-14)21-18(24)10-23-17-5-3-2-4-15(17)22-19(23)16-11-26-12-20-16/h2-9,11-12H,10H2,1H3,(H,21,24)

Standard InChI Key:  MBQCZEPAGIDJLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1957232

   N-(4-methoxyphenyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide

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: 364.43

Molecular Weight (Monoisotopic): 364.0994

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: 3.86

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -2.03

References

1. Kirubakaran S, Gorla SK, Sharling L, Zhang M, Liu X, Ray SS, Macpherson IS, Striepen B, Hedstrom L, Cuny GD..  (2012)  Structure-activity relationship study of selective benzimidazole-based inhibitors of Cryptosporidium parvum IMPDH.,  22  (5): [PMID:22310229] [10.1016/j.bmcl.2012.01.029]

2. Juvale K, Shaik A, Kirubakaran S..  (2019)  Inhibitors of inosine 5'-monophosphate dehydrogenase as emerging new generation antimicrobial agents.,  10  (8): [PMID:31534651] [10.1039/C9MD00179D]

Source

Source(1):

• Scientific Literature