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1-(Bis(4-chlorophenyl)methyl)-4-ethylpiperazine ID: ALA3770919
Chembl Id: CHEMBL3770919
PubChem CID: 91799670
Max Phase: Preclinical
Molecular Formula: C19H22Cl2N2
Molecular Weight: 349.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C19H22Cl2N2/c1-2-22-11-13-23(14-12-22)19(15-3-7-17(20)8-4-15)16-5-9-18(21)10-6-16/h3-10,19H,2,11-14H2,1H3
Standard InChI Key: DVVTUWFUPPBVLS-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: 349.31Molecular Weight (Monoisotopic): 348.1160AlogP: 4.72#Rotatable Bonds: 4Polar Surface Area: 6.48Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.75CX LogP: 5.11CX LogD: 4.60Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.79Np Likeness Score: -1.26
References 1. He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ.. (2016) Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection., 59 (3): [PMID:26599718 ] [10.1021/acs.jmedchem.5b00752 ]
