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1-(3-cyanobenzyl)-piperidin-2-one ID: ALA222343
Chembl Id: CHEMBL222343
Cas Number: 936249-42-2
PubChem CID: 16203225
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1cccc(CN2CCCCC2=O)c1
Standard InChI: InChI=1S/C13H14N2O/c14-9-11-4-3-5-12(8-11)10-15-7-2-1-6-13(15)16/h3-5,8H,1-2,6-7,10H2
Standard InChI Key: QQLZDPOBJPBUQP-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: 2.07#Rotatable Bonds: 2Polar Surface Area: 44.10Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.67CX LogD: 1.67Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.76Np Likeness Score: -1.83
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+ ]
