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ID: ALA1877372
Max Phase: Preclinical
Molecular Formula: C19H17N3O5S
Molecular Weight: 399.43
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CS(=O)(=O)Nc1cccc(NC(=O)C2Cc3c(-c4ccco4)ccnc3O2)c1
Standard InChI: InChI=1S/C19H17N3O5S/c1-28(24,25)22-13-5-2-4-12(10-13)21-18(23)17-11-15-14(16-6-3-9-26-16)7-8-20-19(15)27-17/h2-10,17,22H,11H2,1H3,(H,21,23)
Standard InChI Key: NHQZXSUHDJQGKD-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: 399.43Molecular Weight (Monoisotopic): 399.0889AlogP: 2.66#Rotatable Bonds: 5Polar Surface Area: 110.53Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.50CX Basic pKa: 1.49CX LogP: 1.44CX LogD: 1.43Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.68Np Likeness Score: -1.32
References 1. PubChem BioAssay data set,
