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1-(4-(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)butyl)-4-phenylpiperazine ID: ALA2414357
Chembl Id: CHEMBL2414357
PubChem CID: 72205046
Max Phase: Preclinical
Molecular Formula: C23H27ClN4
Molecular Weight: 394.95
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
Standard InChI: InChI=1S/C23H27ClN4/c24-21-9-11-23(12-10-21)28-19-20(18-25-28)6-4-5-13-26-14-16-27(17-15-26)22-7-2-1-3-8-22/h1-3,7-12,18-19H,4-6,13-17H2
Standard InChI Key: UMGYDBQRRRBPHS-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: 394.95Molecular Weight (Monoisotopic): 394.1924AlogP: 4.67#Rotatable Bonds: 7Polar Surface Area: 24.30Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.43CX LogP: 5.52CX LogD: 4.45Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.54Np Likeness Score: -1.98
References 1. Pompeu TE, Alves FR, Figueiredo CD, Antonio CB, Herzfeldt V, Moura BC, Rates SM, Barreiro EJ, Fraga CA, Noël F.. (2013) Synthesis and pharmacological evaluation of new N-phenylpiperazine derivatives designed as homologues of the antipsychotic lead compound LASSBio-579., 66 [PMID:23792350 ] [10.1016/j.ejmech.2013.05.027 ]
