4-(pyridin-2-yl(p-tolyl)methyl)phenyl acetate

ID: ALA4740412

PubChem CID: 90265268

Max Phase: Preclinical

Molecular Formula: C21H19NO2

Molecular Weight: 317.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(C(c2ccc(C)cc2)c2ccccn2)cc1

Standard InChI:  InChI=1S/C21H19NO2/c1-15-6-8-17(9-7-15)21(20-5-3-4-14-22-20)18-10-12-19(13-11-18)24-16(2)23/h3-14,21H,1-2H3

Standard InChI Key:  WUXNQBWLIGCOBZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.5873   -9.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5862  -10.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942  -10.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039  -10.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0011   -9.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925   -8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940  -11.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5862  -11.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017  -11.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820  -11.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747  -11.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741  -12.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867  -12.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911  -12.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973  -12.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041  -12.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4129  -12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4105  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7031  -11.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896   -8.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -12.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958   -7.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050   -8.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -6.8651    0.0000 O   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
  3  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
  6 20  1  0
 17 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740412

   [4-[(4-Methylphenyl)-pyridin-2-ylmethyl]phenyl] acetate

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: 317.39

Molecular Weight (Monoisotopic): 317.1416

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.57

References

1. Goya-Jorge E,Rampal C,Loones N,Barigye SJ,Carpio LE,Gozalbes R,Ferroud C,Sylla-Iyarreta Veitía M,Giner RM.  (2020)  Targeting the aryl hydrocarbon receptor with a novel set of triarylmethanes.,  207  [PMID:32971427] [10.1016/j.ejmech.2020.112777]

Source

Source(1):

• Scientific Literature