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

ID: ALA3769592

Chembl Id: CHEMBL3769592

PubChem CID: 118119445

Max Phase: Preclinical

Molecular Formula: C19H23ClN2

Molecular Weight: 314.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C19H23ClN2/c1-2-21-12-14-22(15-13-21)19(16-6-4-3-5-7-16)17-8-10-18(20)11-9-17/h3-11,19H,2,12-15H2,1H3/t19-/m0/s1

Standard InChI Key:  DNCBAXHUOSCWMJ-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3769592

   1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-ethylpiperazine

2. Alternative Forms:

   

   ALA3769592

   ---

Molecule Features

Natural Product: No

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: 314.86

Molecular Weight (Monoisotopic): 314.1550

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 4.51

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -1.40

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