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SID24788517 ID: ALA1500449
Chembl Id: CHEMBL1500449
PubChem CID: 3283633
Max Phase: Preclinical
Molecular Formula: C23H21N3OS
Molecular Weight: 387.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1C1CC(c2ccccc2)=NN1C(S)=Nc1ccccc1
Standard InChI: InChI=1S/C23H21N3OS/c1-27-22-15-9-8-14-19(22)21-16-20(17-10-4-2-5-11-17)25-26(21)23(28)24-18-12-6-3-7-13-18/h2-15,21H,16H2,1H3,(H,24,28)
Standard InChI Key: RMKYDEAMIWNUKG-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
Calculated Properties Molecular Weight: 387.51Molecular Weight (Monoisotopic): 387.1405AlogP: 5.46#Rotatable Bonds: 4Polar Surface Area: 37.19Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: 6.68CX Basic pKa: 5.40CX LogP: 6.10CX LogD: 5.52Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.37Np Likeness Score: -0.93
References 1. PubChem BioAssay data set,
