4-[Bis-(4-chloro-phenyl)-methyl]-pyridine hydrochloride

ID: ALA554619

PubChem CID: 22748803

Max Phase: Preclinical

Molecular Formula: C18H14Cl3N

Molecular Weight: 314.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Clc1ccc(C(c2ccncc2)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C18H13Cl2N.ClH/c19-16-5-1-13(2-6-16)18(15-9-11-21-12-10-15)14-3-7-17(20)8-4-14;/h1-12,18H;1H

Standard InChI Key:  ZPCKUEFOBAOIGO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.9970   -3.0022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -7.2040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4964   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  9 13  1  0
 11 13  2  0
  7 14  1  0
 12 14  2  0
 10 15  2  0
 11 15  1  0
  8 16  2  0
 12 16  1  0
 12 17  1  0
 11 18  1  0
  5 19  1  0
  5 20  2  0
  6 21  1  0
 19 21  2  0
  6 22  2  0
 20 22  1  0
M  END

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: 314.22

Molecular Weight (Monoisotopic): 313.0425

AlogP: 5.57

#Rotatable Bonds: 3

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 5.48

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -0.58

References

1. Jones CD, Winter MA, Hirsch KS, Stamm N, Taylor HM, Holden HE, Davenport JD, Krumkalns EV, Suhr RG..  (1990)  Estrogen synthetase inhibitors. 2. Comparison of the in vitro aromatase inhibitory activity for a variety of nitrogen heterocycles substituted with diarylmethane or diarylmethanol groups.,  33  (1): [PMID:2296032] [10.1021/jm00163a065]

Source

Source(1):

• Scientific Literature