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SID26667235 ID: ALA1381178
Chembl Id: CHEMBL1381178
Cas Number: 149288-65-3
PubChem CID: 843045
Max Phase: Preclinical
Molecular Formula: C17H16O3
Molecular Weight: 268.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
Standard InChI: InChI=1S/C17H16O3/c18-17(19)14-6-4-12(5-7-14)11-20-16-9-8-13-2-1-3-15(13)10-16/h4-10H,1-3,11H2,(H,18,19)
Standard InChI Key: YIJFUZLNVSGATG-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: 268.31Molecular Weight (Monoisotopic): 268.1099AlogP: 3.45#Rotatable Bonds: 4Polar Surface Area: 46.53Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.06CX Basic pKa: ┄CX LogP: 4.21CX LogD: 1.08Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.92Np Likeness Score: -0.45
References 1. PubChem BioAssay data set, 2. Heitel P, Gellrich L, Kalinowsky L, Heering J, Kaiser A, Ohrndorf J, Proschak E, Merk D.. (2019) Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype., 10 (2): [PMID:30783504 ] [10.1021/acsmedchemlett.8b00551 ]
