5,6-Dichloro-1-(4-nitro-benzenesulfonyl)-2-(3-nitro-pyridin-2-ylsulfanyl)-1H-benzoimidazole

ID: ALA315536

Chembl Id: CHEMBL315536

PubChem CID: 2754454

Max Phase: Preclinical

Molecular Formula: C18H9Cl2N5O6S2

Molecular Weight: 526.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)n2c(Sc3ncccc3[N+](=O)[O-])nc3cc(Cl)c(Cl)cc32)cc1

Standard InChI:  InChI=1S/C18H9Cl2N5O6S2/c19-12-8-14-16(9-13(12)20)23(33(30,31)11-5-3-10(4-6-11)24(26)27)18(22-14)32-17-15(25(28)29)2-1-7-21-17/h1-9H

Standard InChI Key:  GSOSLSWERQTMRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA315536

   5,6-Dichloro-1-(4-nitrophenyl)sulfonyl-2-(3-nitropyridin-2-yl)sulfanylbenzimidazole

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: 526.34

Molecular Weight (Monoisotopic): 524.9371

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 151.13

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.43

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.78

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