3-(4-(2-chlorophenyl)-6-phenylpyridin-2-yl)phenol

ID: ALA4584960

PubChem CID: 155561754

Max Phase: Preclinical

Molecular Formula: C23H16ClNO

Molecular Weight: 357.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cccc(-c2cc(-c3ccccc3Cl)cc(-c3ccccc3)n2)c1

Standard InChI:  InChI=1S/C23H16ClNO/c24-21-12-5-4-11-20(21)18-14-22(16-7-2-1-3-8-16)25-23(15-18)17-9-6-10-19(26)13-17/h1-15,26H

Standard InChI Key:  IMYRSEMLUXSBNP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.2071  -18.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060  -19.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140  -19.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237  -19.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209  -18.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123  -18.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070  -17.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151  -16.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130  -16.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036  -15.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947  -16.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003  -16.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999  -19.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922  -19.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846  -19.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836  -20.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959  -21.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006  -20.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982  -21.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236  -17.3299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3321  -19.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285  -20.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360  -21.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441  -20.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401  -19.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320  -19.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
 17 19  1  0
  8 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4584960

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 357.84

Molecular Weight (Monoisotopic): 357.0920

AlogP: 6.44

#Rotatable Bonds: 3

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.62

CX Basic pKa: 3.37

CX LogP: 6.77

CX LogD: 6.77

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -0.50

References

1. Liang X, Wu Q, Luan S, Yin Z, He C, Yin L, Zou Y, Yuan Z, Li L, Song X, He M, Lv C, Zhang W..  (2019)  A comprehensive review of topoisomerase inhibitors as anticancer agents in the past decade.,  171  [PMID:30917303] [10.1016/j.ejmech.2019.03.034]

Source

Source(1):

• Scientific Literature