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

ID: ALA4763780

PubChem CID: 162661639

Max Phase: Preclinical

Molecular Formula: C18H14BrNO

Molecular Weight: 340.22

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14BrNO/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:  BSIKFWVBWNVAAL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   15.7481   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7469   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4550   -2.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1646   -2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1618   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4532   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4548   -3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7470   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624   -4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428   -3.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3355   -4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3348   -4.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0474   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7518   -4.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1581   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8648   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5736   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5712   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4503   -0.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2818   -5.3577    0.0000 Br  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:

   

   ALA4763780

   ---

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: 340.22

Molecular Weight (Monoisotopic): 339.0259

AlogP: 4.73

#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: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.52

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