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SID85201187 ID: ALA1719643
Chembl Id: CHEMBL1719643
PubChem CID: 44202271
Max Phase: Preclinical
Molecular Formula: C27H27NO2S
Molecular Weight: 429.59
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)c1
Standard InChI: InChI=1S/C27H27NO2S/c1-29-23-8-6-7-21(19-23)27-26(24-9-2-3-10-25(24)31-27)20-11-13-22(14-12-20)30-18-17-28-15-4-5-16-28/h2-3,6-14,19H,4-5,15-18H2,1H3
Standard InChI Key: SHFSMMIREYPMIZ-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: 429.59Molecular Weight (Monoisotopic): 429.1763AlogP: 6.72#Rotatable Bonds: 7Polar Surface Area: 21.70Molecular Species: BASEHBA: 4HBD: 0#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 8.94CX LogP: 6.25CX LogD: 4.70Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.33Np Likeness Score: -1.04
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
