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3-(Cyclopentyloxy)-4-(difluoromethoxy)-N-(4-methoxybenzyl)benzamide ID: ALA3628685
Chembl Id: CHEMBL3628685
PubChem CID: 122193679
Max Phase: Preclinical
Molecular Formula: C21H23F2NO4
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
Standard InChI: InChI=1S/C21H23F2NO4/c1-26-16-9-6-14(7-10-16)13-24-20(25)15-8-11-18(28-21(22)23)19(12-15)27-17-4-2-3-5-17/h6-12,17,21H,2-5,13H2,1H3,(H,24,25)
Standard InChI Key: DBNDIIUELFNMBG-UHFFFAOYSA-N
Associated Targets(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: 391.41Molecular Weight (Monoisotopic): 391.1595AlogP: 4.55#Rotatable Bonds: 8Polar Surface Area: 56.79Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.58CX LogD: 4.58Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.72Np Likeness Score: -1.00
References 1. Zhou ZZ, Ge BC, Chen YF, Shi XD, Yang XM, Xu JP.. (2015) Catecholic amides as potential selective phosphodiesterase 4D inhibitors: Design, synthesis, pharmacological evaluation and structure-activity relationships., 23 (22): [PMID:26526739 ] [10.1016/j.bmc.2015.10.033 ]
