1-(4-Nitro-benzenesulfonyl)-2-(3-nitro-pyridin-2-ylsulfanyl)-1H-benzoimidazole

ID: ALA312961

Chembl Id: CHEMBL312961

PubChem CID: 44318643

Max Phase: Preclinical

Molecular Formula: C18H11N5O6S2

Molecular Weight: 457.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(S(=O)(=O)n2c(Sc3ncccc3[N+](=O)[O-])nc3ccccc32)cc1

Standard InChI:  InChI=1S/C18H11N5O6S2/c24-22(25)12-7-9-13(10-8-12)31(28,29)21-15-5-2-1-4-14(15)20-18(21)30-17-16(23(26)27)6-3-11-19-17/h1-11H

Standard InChI Key:  HFEAMSYFTNECJZ-UHFFFAOYSA-N

Associated Targets(non-human)

Coxsackievirus B5 (476 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mumps virus (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 1 (11089 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vaccinia virus (4609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 457.45Molecular Weight (Monoisotopic): 457.0151AlogP: 3.64#Rotatable Bonds: 6
Polar Surface Area: 151.13Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: HBA (Lipinski): 11HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.52CX LogP: 4.32CX LogD: 4.32
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.31Np Likeness Score: -1.81

References

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

Source