(S)-1-((4-chlorophenyl)(phenyl)methyl)piperazine

ID: ALA3769741

Chembl Id: CHEMBL3769741

Cas Number: 439858-21-6

PubChem CID: 6540880

Max Phase: Preclinical

Molecular Formula: C17H19ClN2

Molecular Weight: 286.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1

Standard InChI:  InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m0/s1

Standard InChI Key:  UZKBSZSTDQSMDR-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3769741

   (S)-1-((4-chlorophenyl)(phenyl)methyl)piperazine

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 286.81

Molecular Weight (Monoisotopic): 286.1237

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 3.77

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -1.05

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]

Source

Source(1):

• Scientific Literature