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5-Methoxy-6-(2-(piperidin-1-yl)ethoxy)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-inden-1-one ID: ALA5193506
Chembl Id: CHEMBL5193506
PubChem CID: 164517091
Max Phase: Preclinical
Molecular Formula: C23H28N2O3
Molecular Weight: 380.49
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1cccnc1)C2
Standard InChI: InChI=1S/C23H28N2O3/c1-27-21-14-18-13-19(12-17-6-5-7-24-16-17)23(26)20(18)15-22(21)28-11-10-25-8-3-2-4-9-25/h5-7,14-16,19H,2-4,8-13H2,1H3
Standard InChI Key: OUWASZTUNZDMFL-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 380.49Molecular Weight (Monoisotopic): 380.2100AlogP: 3.55#Rotatable Bonds: 7Polar Surface Area: 51.66Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.62CX LogP: 3.29CX LogD: 2.87Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.74Np Likeness Score: -0.20
References 1. Liu J, Liu L, Zheng L, Feng KW, Wang HT, Xu JP, Zhou ZZ.. (2022) Discovery of novel 2,3-dihydro-1H-inden-1-ones as dual PDE4/AChE inhibitors with more potency against neuroinflammation for the treatment of Alzheimer's disease., 238 [PMID:35689855 ] [10.1016/j.ejmech.2022.114503 ]