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ID: ALA3212345
Max Phase: Preclinical
Molecular Formula: C24H24N2O3S
Molecular Weight: 420.53
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(CSCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1
Standard InChI: InChI=1S/C24H24N2O3S/c1-28-22-13-11-20(12-14-22)17-30-18-24(27)26-25-15-21-9-5-6-10-23(21)29-16-19-7-3-2-4-8-19/h2-15H,16-18H2,1H3,(H,26,27)/b25-15+
Standard InChI Key: ZNZWQOCKQAPVBZ-MFKUBSTISA-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: 420.53Molecular Weight (Monoisotopic): 420.1508AlogP: 4.66#Rotatable Bonds: 10Polar Surface Area: 59.92Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.74CX Basic pKa: 1.37CX LogP: 4.75CX LogD: 4.75Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.38Np Likeness Score: -1.53
References 1. PubChem BioAssay data set,
