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3-(1-(3-(4-(benzo[d]oxazol-2-yl)phenoxy)propyl)piperidin-4-yl)-6-fluorobenzo[d]isoxazole ID: ALA3634813
Chembl Id: CHEMBL3634813
PubChem CID: 122196373
Max Phase: Preclinical
Molecular Formula: C28H26FN3O3
Molecular Weight: 471.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
Standard InChI: InChI=1S/C28H26FN3O3/c29-21-8-11-23-26(18-21)35-31-27(23)19-12-15-32(16-13-19)14-3-17-33-22-9-6-20(7-10-22)28-30-24-4-1-2-5-25(24)34-28/h1-2,4-11,18-19H,3,12-17H2
Standard InChI Key: LKVJROOIPKZVDQ-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: 471.53Molecular Weight (Monoisotopic): 471.1958AlogP: 6.42#Rotatable Bonds: 7Polar Surface Area: 64.53Molecular Species: BASEHBA: 6HBD: 0#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 8.69CX LogP: 5.19CX LogD: 3.89Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.26Np Likeness Score: -1.58
References 1. Huang L, Zhang W, Zhang X, Yin L, Chen B, Song J.. (2015) Synthesis and pharmacological evaluation of piperidine (piperazine)-substituted benzoxazole derivatives as multi-target antipsychotics., 25 (22): [PMID:26483200 ] [10.1016/j.bmcl.2015.09.045 ]
