trans-N,N'-(cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)dihydrochloride

ID: ALA3215942

Chembl Id: CHEMBL3215942

PubChem CID: 90664498

Max Phase: Preclinical

Molecular Formula: C22H32Cl6N2

Molecular Weight: 391.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.Cl.Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1

Standard InChI:  InChI=1S/C22H28Cl2N2.4ClH/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24;;;;/h1-8,17-18,25-26H,9-16H2;4*1H/t17-,18-;;;;

Standard InChI Key:  XBLMBBUDMBKEOQ-ZCPXLSQTSA-N

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: 391.39

Molecular Weight (Monoisotopic): 390.1630

AlogP: 5.68

#Rotatable Bonds: 8

Polar Surface Area: 24.06

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.38

CX LogP: 5.83

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.69

References

1. Taton M, Benveniste P, Rahier A..  (1989)  Microsomal delta 8,14-sterol delta 14-reductase in higher plants. Characterization and inhibition by analogues of a presumptive carbocationic intermediate of the reduction reaction.,  185  (3): [PMID:2591378] [10.1111/j.1432-1033.1989.tb15156.x]

Source

Source(1):

• Scientific Literature