5,6-Dichloro-1-(2-nitro-benzenesulfonyl)-2-(pyridin-2-ylmethylsulfanyl)-1H-benzoimidazole

ID: ALA85431

Chembl Id: CHEMBL85431

PubChem CID: 44318878

Max Phase: Preclinical

Molecular Formula: C19H12Cl2N4O4S2

Molecular Weight: 495.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1S(=O)(=O)n1c(SCc2ccccn2)nc2cc(Cl)c(Cl)cc21

Standard InChI:  InChI=1S/C19H12Cl2N4O4S2/c20-13-9-15-17(10-14(13)21)24(19(23-15)30-11-12-5-3-4-8-22-12)31(28,29)18-7-2-1-6-16(18)25(26)27/h1-10H,11H2

Standard InChI Key:  OTOLMMBLKQHXKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA85431

   5,6-Dichloro-1-(2-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: 495.37

Molecular Weight (Monoisotopic): 493.9677

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 107.99

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: -2.17

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