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3-(3-cyanobenzyl)-piperidin-2-one ID: ALA442047
Chembl Id: CHEMBL442047
PubChem CID: 16203226
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1cccc(CC2CCCNC2=O)c1
Standard InChI: InChI=1S/C13H14N2O/c14-9-11-4-1-3-10(7-11)8-12-5-2-6-15-13(12)16/h1,3-4,7,12H,2,5-6,8H2,(H,15,16)
Standard InChI Key: TWOKPKNRDSQIOY-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: 214.27Molecular Weight (Monoisotopic): 214.1106AlogP: 1.63#Rotatable Bonds: 2Polar Surface Area: 52.89Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.96CX Basic pKa: ┄CX LogP: 1.84CX LogD: 1.84Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.81Np Likeness Score: -0.31
References 1. Lameijer EW, Tromp RA, Spanjersberg RF, Brussee J, Ijzerman AP.. (2007) Designing active template molecules by combining computational de novo design and human chemist's expertise., 50 (8): [PMID:17367122 ] [10.1021/jm061356+ ]
