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ID: ALA1883045
Max Phase: Preclinical
Molecular Formula: C20H19N3O3S2
Molecular Weight: 413.52
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cccc(CNc2nc3cc(-c4ccsc4)sc3c(=O)n2C)c1OC
Standard InChI: InChI=1S/C20H19N3O3S2/c1-23-19(24)18-14(9-16(28-18)13-7-8-27-11-13)22-20(23)21-10-12-5-4-6-15(25-2)17(12)26-3/h4-9,11H,10H2,1-3H3,(H,21,22)
Standard InChI Key: RAKWQFNTFLMWAQ-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: 413.52Molecular Weight (Monoisotopic): 413.0868AlogP: 4.35#Rotatable Bonds: 6Polar Surface Area: 65.38Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 1.83CX LogP: 3.74CX LogD: 3.74Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.51Np Likeness Score: -1.74
References 1. PubChem BioAssay data set,
