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SID87345613 ID: ALA1731862
Chembl Id: CHEMBL1731862
PubChem CID: 44601950
Max Phase: Preclinical
Molecular Formula: C28H29NO3S
Molecular Weight: 459.61
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCC3)cc2)c1
Standard InChI: InChI=1S/C28H29NO3S/c1-30-23-7-5-6-21(18-23)28-27(25-19-24(31-2)12-13-26(25)33-28)20-8-10-22(11-9-20)32-17-16-29-14-3-4-15-29/h5-13,18-19H,3-4,14-17H2,1-2H3
Standard InChI Key: PCPKYJIEWIMBSR-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: 459.61Molecular Weight (Monoisotopic): 459.1868AlogP: 6.73#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: 8.94CX LogP: 6.09CX LogD: 4.54Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.29Np Likeness Score: -0.97
References 1. PubChem BioAssay data set,
