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5-((3,5-dichloropyridin-4-yl)thio)-N-(3-(methylsulfonyl)phenyl)-4-nitrothiophene-2-carboxamide ID: ALA5279110
Chembl Id: CHEMBL5279110
Max Phase: Preclinical
Molecular Formula: C17H11Cl2N3O5S3
Molecular Weight: 504.40
Associated Items:
Names and Identifiers Canonical SMILES: CS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
Standard InChI: InChI=1S/C17H11Cl2N3O5S3/c1-30(26,27)10-4-2-3-9(5-10)21-16(23)14-6-13(22(24)25)17(28-14)29-15-11(18)7-20-8-12(15)19/h2-8H,1H3,(H,21,23)
Standard InChI Key: NSSYPJNYEPMOLH-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 504.40Molecular Weight (Monoisotopic): 502.9238AlogP: 5.17#Rotatable Bonds: 6Polar Surface Area: 119.27Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.35CX Basic pKa: 1.28CX LogP: 4.10CX LogD: 4.10Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.36Np Likeness Score: -1.97