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ID: ALA1447784
Max Phase: Preclinical
Molecular Formula: C21H17N3O3S2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CN(C(=O)CSc1nc2ccc(NC(=O)c3ccco3)cc2s1)c1ccccc1
Standard InChI: InChI=1S/C21H17N3O3S2/c1-24(15-6-3-2-4-7-15)19(25)13-28-21-23-16-10-9-14(12-18(16)29-21)22-20(26)17-8-5-11-27-17/h2-12H,13H2,1H3,(H,22,26)
Standard InChI Key: ZESFDSOVTKGARY-UHFFFAOYSA-N
Associated Targets(Human) 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: 423.52Molecular Weight (Monoisotopic): 423.0711AlogP: 4.90#Rotatable Bonds: 6Polar Surface Area: 75.44Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.54CX Basic pKa: 1.06CX LogP: 4.04CX LogD: 4.04Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.45Np Likeness Score: -2.65
References 1. PubChem BioAssay data set,
