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(3,4-dichlorophenyl)(4-(((3-(5-fluoro-1H-indol-3-yl)propyl)amino)methyl)piperidin-1-yl)methanone ID: ALA5220872
Chembl Id: CHEMBL5220872
PubChem CID: 168298410
Max Phase: Preclinical
Molecular Formula: C24H26Cl2FN3O
Molecular Weight: 462.40
Associated Items:
Names and Identifiers Canonical SMILES: O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCCc2c[nH]c3ccc(F)cc23)CC1
Standard InChI: InChI=1S/C24H26Cl2FN3O/c25-21-5-3-17(12-22(21)26)24(31)30-10-7-16(8-11-30)14-28-9-1-2-18-15-29-23-6-4-19(27)13-20(18)23/h3-6,12-13,15-16,28-29H,1-2,7-11,14H2
Standard InChI Key: XZVXVADHNMPBHV-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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 462.40Molecular Weight (Monoisotopic): 461.1437AlogP: 5.69#Rotatable Bonds: 7Polar Surface Area: 48.13Molecular Species: BASEHBA: 2HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 10.31CX LogP: 5.28CX LogD: 2.54Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.44Np Likeness Score: -1.32
References 1. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F.. (2022) Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT1A ., 76 [PMID:36202190 ] [10.1016/j.bmcl.2022.129006 ]