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5-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one ID: ALA342727
Chembl Id: CHEMBL342727
PubChem CID: 9882035
Max Phase: Preclinical
Molecular Formula: C16H21NO3
Molecular Weight: 275.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C2CCC(=O)N2)cc1OC1CCCC1
Standard InChI: InChI=1S/C16H21NO3/c1-19-14-8-6-11(13-7-9-16(18)17-13)10-15(14)20-12-4-2-3-5-12/h6,8,10,12-13H,2-5,7,9H2,1H3,(H,17,18)
Standard InChI Key: YMBCMWAFWNXALP-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: 275.35Molecular Weight (Monoisotopic): 275.1521AlogP: 2.97#Rotatable Bonds: 4Polar Surface Area: 47.56Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.96CX Basic pKa: ┄CX LogP: 2.24CX LogD: 2.24Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.92Np Likeness Score: 0.48
References 1. Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG.. (1994) Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine., 37 (4): [PMID:8120866 ] [10.1021/jm00030a007 ]
