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SID24795657 ID: ALA1610690
Chembl Id: CHEMBL1610690
PubChem CID: 2883992
Max Phase: Preclinical
Molecular Formula: C20H21NO3
Molecular Weight: 323.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)C1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H21NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18H,4-5,8-9H2,(H,21,22)(H,23,24)
Standard InChI Key: CGJKOWLPAZYPHW-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: 323.39Molecular Weight (Monoisotopic): 323.1521AlogP: 4.18#Rotatable Bonds: 4Polar Surface Area: 66.40Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.48CX Basic pKa: ┄CX LogP: 4.19CX LogD: 1.37Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.89Np Likeness Score: -0.71
References 1. PubChem BioAssay data set,
