1-(2-Nitro-benzenesulfonyl)-2-(2-pyridin-2-yl-ethyl)-1H-benzoimidazole

ID: ALA82453

Chembl Id: CHEMBL82453

PubChem CID: 487651

Max Phase: Preclinical

Molecular Formula: C20H16N4O4S

Molecular Weight: 408.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCc2ccccn2)nc2ccccc21

Standard InChI:  InChI=1S/C20H16N4O4S/c25-24(26)18-10-3-4-11-19(18)29(27,28)23-17-9-2-1-8-16(17)22-20(23)13-12-15-7-5-6-14-21-15/h1-11,14H,12-13H2

Standard InChI Key:  FBPUWJOTTVRNED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA82453

   1-(2-Nitrophenyl)sulfonyl-2-[2-(2-pyridyl)ethyl]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: 408.44

Molecular Weight (Monoisotopic): 408.0892

AlogP: 3.36

#Rotatable Bonds: 6

Polar Surface Area: 107.99

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.47

CX LogP: 3.19

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.80

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