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3-(3-benzylamino)-piperidin-2-one ID: ALA223197
Chembl Id: CHEMBL223197
PubChem CID: 16203227
Max Phase: Preclinical
Molecular Formula: C13H18N2O
Molecular Weight: 218.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NCc1cccc(CC2CCCNC2=O)c1
Standard InChI: InChI=1S/C13H18N2O/c14-9-11-4-1-3-10(7-11)8-12-5-2-6-15-13(12)16/h1,3-4,7,12H,2,5-6,8-9,14H2,(H,15,16)
Standard InChI Key: WOUBCSVRQLAOBC-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: 218.30Molecular Weight (Monoisotopic): 218.1419AlogP: 1.21#Rotatable Bonds: 3Polar Surface Area: 55.12Molecular Species: BASEHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.28CX LogP: 1.11CX LogD: -0.74Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.80Np Likeness Score: 0.49
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+ ]
