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2-(4-Methoxybenzyl)-9-(2-ethylhexyl)-1H-purin-6(9H)-one ID: ALA4591047
Chembl Id: CHEMBL4591047
PubChem CID: 155568588
Max Phase: Preclinical
Molecular Formula: C21H30N4O2
Molecular Weight: 370.50
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21
Standard InChI: InChI=1S/C21H30N4O2/c1-4-6-7-15(5-2)13-25-14-22-19-20(25)23-18(24-21(19)26)12-16-8-10-17(27-3)11-9-16/h8-11,14-15,19-20H,4-7,12-13H2,1-3H3,(H,23,24,26)
Standard InChI Key: LROKOVKTZKIJLR-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 370.50Molecular Weight (Monoisotopic): 370.2369AlogP: 3.02#Rotatable Bonds: 9Polar Surface Area: 66.29Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.59CX Basic pKa: 4.13CX LogP: 3.54CX LogD: 3.54Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.73Np Likeness Score: 0.15
References 1. Huang XF, Cao YJ, Zhen J, Zhang DW, Kong R, Jiang WT, Xu Y, Song GQ, Ke HM, Liu L.. (2019) Design, synthesis of novel purin-6-one derivatives as phosphodiesterase 2 (PDE2) inhibitors: The neuroprotective and anxiolytic-like effects., 29 (3): [PMID:30554955 ] [10.1016/j.bmcl.2018.12.018 ]
