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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) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 457.45Molecular Weight (Monoisotopic): 457.0151AlogP: 3.64#Rotatable Bonds: 6Polar Surface Area: 151.13Molecular Species: NEUTRALHBA: 10HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 11HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 0.52CX LogP: 4.32CX LogD: 4.32Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.31Np Likeness Score: -1.81