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2-(Piperidin-1-ylmethyl)-2.3-dihydro-1H-inden-1-one hydrochloride ID: ALA3337736
Chembl Id: CHEMBL3337736
Cas Number: 33279-04-8
PubChem CID: 54602731
Max Phase: Preclinical
Molecular Formula: C15H20ClNO
Molecular Weight: 229.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.O=C1c2ccccc2CC1CN1CCCCC1
Standard InChI: InChI=1S/C15H19NO.ClH/c17-15-13(11-16-8-4-1-5-9-16)10-12-6-2-3-7-14(12)15;/h2-3,6-7,13H,1,4-5,8-11H2;1H
Standard InChI Key: RAEAAEHPGNXREH-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: 229.32Molecular Weight (Monoisotopic): 229.1467AlogP: 2.53#Rotatable Bonds: 2Polar Surface Area: 20.31Molecular Species: BASEHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.78CX LogP: 2.66CX LogD: 1.26Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.78Np Likeness Score: -0.26
References 1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD.. (2014) Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases., 24 (22): [PMID:25293447 ] [10.1016/j.bmcl.2014.09.047 ]
