1-(bis(4-chlorophenyl)methyl)-4-methylpiperazine

ID: ALA3771316

Chembl Id: CHEMBL3771316

Cas Number: 101784-44-5

PubChem CID: 3065515

Max Phase: Preclinical

Molecular Formula: C18H20Cl2N2

Molecular Weight: 335.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C18H20Cl2N2/c1-21-10-12-22(13-11-21)18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3

Standard InChI Key:  UVQVBDRHJUMBET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3771316

   1-(Bis(4-chlorophenyl)methyl)-4-methylpiperazine

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: 335.28

Molecular Weight (Monoisotopic): 334.1004

AlogP: 4.33

#Rotatable Bonds: 3

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: 7.50

CX LogP: 4.75

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

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