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ID: ALA2262375
Max Phase: Preclinical
Molecular Formula: C20H15ClN4O5S
Molecular Weight: 458.88
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc2nc(Cl)c(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2c1
Standard InChI: InChI=1S/C20H15ClN4O5S/c1-30-13-6-7-15-11(9-13)8-12(19(21)23-15)10-22-24-20(27)17-18(26)14-4-2-3-5-16(14)31(28,29)25-17/h2-10,25-26H,1H3,(H,24,27)/b22-10+
Standard InChI Key: IFWJELRRAZUCJV-LSHDLFTRSA-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
Properties Molecular Weight: 458.88Molecular Weight (Monoisotopic): 458.0452AlogP: 2.57#Rotatable Bonds: 4Polar Surface Area: 129.98Molecular Species: ACIDHBA: 7HBD: 3#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.85CX Basic pKa: 0.11CX LogP: 2.11CX LogD: -0.34Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.31Np Likeness Score: -1.31
References 1. Ahmad M, Rizvi SUF, Siddiqui HL, Ahmad S, Parvez M, Suliman R. (2012) Antioxidant and antimicrobial studies of novel N-(substituted-2-chloroquinolin-3-yl)methylidene-4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazides 1,1-dioxides, 21 (9): [10.1007/s00044-011-9755-5 ]
