4-((4-fluorophenyl)(pyridin-2-yl)methyl)phenol

ID: ALA4778652

PubChem CID: 162662139

Max Phase: Preclinical

Molecular Formula: C18H14FNO

Molecular Weight: 279.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc(C(c2ccc(F)cc2)c2ccccn2)cc1

Standard InChI:  InChI=1S/C18H14FNO/c19-15-8-4-13(5-9-15)18(17-3-1-2-12-20-17)14-6-10-16(21)11-7-14/h1-12,18,21H

Standard InChI Key:  FAHJIYLQHFDGQI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   29.3349   -1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3338   -2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0418   -3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7515   -2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7487   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0400   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0416   -3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3338   -4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7492   -4.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6296   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9223   -4.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9217   -5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6342   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3387   -5.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7449   -5.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4517   -5.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1605   -5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1580   -4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4507   -3.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0371   -0.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8686   -5.5558    0.0000 F   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:

   

   ALA4778652

   ---

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: 279.31

Molecular Weight (Monoisotopic): 279.1059

AlogP: 4.11

#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: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.75

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