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

ID: ALA4758967

PubChem CID: 162657668

Max Phase: Preclinical

Molecular Formula: C18H14FNO

Molecular Weight: 279.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccccc1C(c1ccc(F)cc1)c1ccccn1

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

Standard InChI Key:  BMBREMLRFHJRKF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   29.2441  -21.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2430  -22.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9510  -22.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6607  -22.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6579  -21.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9492  -21.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9508  -23.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2430  -24.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6584  -24.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5388  -23.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8315  -24.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8309  -24.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5434  -25.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2479  -24.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6541  -24.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3609  -25.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0697  -24.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0672  -24.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3599  -23.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7778  -25.2426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.5357  -22.7906    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
  2 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758967

   ---

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: 10.01

CX Basic pKa: 4.00

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.90

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