2-(1H-benzimidazol-2-yl)-5-nitro-thiazole

ID: ALA3637802

Chembl Id: CHEMBL3637802

PubChem CID: 68150020

Max Phase: Preclinical

Molecular Formula: C10H6N4O2S

Molecular Weight: 246.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cnc(-c2nc3ccccc3[nH]2)s1

Standard InChI:  InChI=1S/C10H6N4O2S/c15-14(16)8-5-11-10(17-8)9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H,12,13)

Standard InChI Key:  XXHAJKCQSCKWNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3637802

   2-(1H-benzimidazol-2-yl)-5-nitro-thiazole

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: 246.25

Molecular Weight (Monoisotopic): 246.0211

AlogP: 2.59

#Rotatable Bonds: 2

Polar Surface Area: 84.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa: 3.39

CX LogP: 2.43

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: -1.82

References

1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data.,  [10.6019/CHEMBL3637782]

Source

Source(1):

• GSK Tuberculosis Screening