4-(pyridin-2-yl(p-tolyl)methyl)phenol

ID: ALA4744715

PubChem CID: 90265263

Max Phase: Preclinical

Molecular Formula: C19H17NO

Molecular Weight: 275.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1

Standard InChI:  InChI=1S/C19H17NO/c1-14-5-7-15(8-6-14)19(18-4-2-3-13-20-18)16-9-11-17(21)12-10-16/h2-13,19,21H,1H3

Standard InChI Key:  AKQMLZBPROMBQD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.4376   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4364   -2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541   -2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8513   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1443   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4364   -4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8519   -4.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249   -4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0243   -5.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369   -5.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413   -5.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475   -5.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5543   -5.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631   -5.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2607   -4.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5533   -3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1398   -0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9712   -5.5434    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
  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
M  END

Alternative Forms

1. Parent:

   

   ALA4744715

   4-[(4-Methylphenyl)-pyridin-2-ylmethyl]phenol

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: 275.35

Molecular Weight (Monoisotopic): 275.1310

AlogP: 4.28

#Rotatable Bonds: 3

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 4.08

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.51

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