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SID87345611 ID: ALA1712927
Chembl Id: CHEMBL1712927
PubChem CID: 44601948
Max Phase: Preclinical
Molecular Formula: C26H27NO3S
Molecular Weight: 433.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2c1
Standard InChI: InChI=1S/C26H27NO3S/c1-27(2)15-16-30-19-11-9-18(10-12-19)25-22-17-20(28-3)13-14-24(22)31-26(25)21-7-5-6-8-23(21)29-4/h5-14,17H,15-16H2,1-4H3
Standard InChI Key: OHUYUZQKKZNYPY-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: 433.57Molecular Weight (Monoisotopic): 433.1712AlogP: 6.19#Rotatable Bonds: 8Polar Surface Area: 30.93Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 8.76CX LogP: 5.69CX LogD: 4.31Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.33Np Likeness Score: -0.74
References 1. PubChem BioAssay data set,
