1-(4-Nitro-benzenesulfonyl)-2-(pyridin-2-ylmethylsulfanyl)-1H-benzoimidazole

ID: ALA314619

Chembl Id: CHEMBL314619

PubChem CID: 44318626

Max Phase: Preclinical

Molecular Formula: C19H14N4O4S2

Molecular Weight: 426.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)n2c(SCc3ccccn3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H14N4O4S2/c24-23(25)15-8-10-16(11-9-15)29(26,27)22-18-7-2-1-6-17(18)21-19(22)28-13-14-5-3-4-12-20-14/h1-12H,13H2

Standard InChI Key:  XIAFENNQGZOTBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA314619

   1-(4-Nitrophenyl)sulfonyl-2-(pyridin-2-ylmethylsulfanyl)benzimidazole

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: 426.48

Molecular Weight (Monoisotopic): 426.0456

AlogP: 3.87

#Rotatable Bonds: 6

Polar Surface Area: 107.99

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: -2.24

References

1. Garuti L, Roberti M, Cermelli C..  (1999)  Synthesis and antiviral activity of some N-benzenesulphonylbenzimidazoles.,  9  (17): [PMID:10498201] [10.1016/s0960-894x(99)00429-1]

Source

Source(1):

• Scientific Literature