ID: ALA3112679

Max Phase: Preclinical

Molecular Formula: C13H10N2O2S

Molecular Weight: 258.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccccc1)n1cnc2ccccc21

Standard InChI:  InChI=1S/C13H10N2O2S/c16-18(17,11-6-2-1-3-7-11)15-10-14-12-8-4-5-9-13(12)15/h1-10H

Standard InChI Key:  YWBJNDLUMQNTOD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 258.30

Molecular Weight (Monoisotopic): 258.0463

AlogP: 2.27

#Rotatable Bonds: 2

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.30

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.56

References

1. Parajuli B, Fishel ML, Hurley TD..  (2014)  Selective ALDH3A1 inhibition by benzimidazole analogues increase mafosfamide sensitivity in cancer cells.,  57  (2): [PMID:24387105] [10.1021/jm401508p]

2.  (2016)  Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, 

3. Miana GE, Ribone SR, Vera DMA, Sánchez-Moreno M, Mazzieri MR, Quevedo MA..  (2019)  Design, synthesis and molecular docking studies of novel N-arylsulfonyl-benzimidazoles with anti Trypanosoma cruzi activity.,  165  [PMID:30641409] [10.1016/j.ejmech.2019.01.013]

Source

Source(2):

• Scientific Literature
• BindingDB Database