2-((4-(tert-butyl)phenyl)(pyridin-2-yl)methyl)phenol

ID: ALA4760281

PubChem CID: 162657794

Max Phase: Preclinical

Molecular Formula: C22H23NO

Molecular Weight: 317.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(c2ccccn2)c2ccccc2O)cc1

Standard InChI:  InChI=1S/C22H23NO/c1-22(2,3)17-13-11-16(12-14-17)21(19-9-6-7-15-23-19)18-8-4-5-10-20(18)24/h4-15,21,24H,1-3H3

Standard InChI Key:  VGZKGBXNFIKXSZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3181  -22.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169  -22.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250  -23.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346  -22.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318  -22.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232  -21.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248  -24.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170  -24.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324  -24.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128  -24.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055  -24.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048  -25.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174  -25.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218  -25.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281  -25.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348  -25.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436  -25.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412  -24.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338  -24.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8518  -25.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921  -26.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338  -25.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674  -26.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096  -23.3188    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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  2 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760281

   ---

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: 317.43

Molecular Weight (Monoisotopic): 317.1780

AlogP: 5.26

#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: 10.01

CX Basic pKa: 4.00

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.72

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