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N-(3-fluoro-5-(trifluoromethyl)phenyl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide ID: ALA3618193
Chembl Id: CHEMBL3618193
PubChem CID: 23071955
Max Phase: Preclinical
Molecular Formula: C19H17F5N2O2
Molecular Weight: 400.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C19H17F5N2O2/c20-14-3-1-12(2-4-14)18(28)5-7-26(8-6-18)17(27)25-16-10-13(19(22,23)24)9-15(21)11-16/h1-4,9-11,28H,5-8H2,(H,25,27)
Standard InChI Key: CXVIYEZWFVXTER-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: 400.35Molecular Weight (Monoisotopic): 400.1210AlogP: 4.50#Rotatable Bonds: 2Polar Surface Area: 52.57Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.65CX Basic pKa: ┄CX LogP: 3.45CX LogD: 3.45Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.73Np Likeness Score: -1.44
References 1. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Ueda H, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Seko T.. (2015) Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives., 25 (20): [PMID:26384288 ] [10.1016/j.bmcl.2015.09.022 ]