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

ID: ALA4752532

PubChem CID: 71113745

Max Phase: Preclinical

Molecular Formula: C18H14ClNO

Molecular Weight: 295.77

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14ClNO/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:  OPYWFZGJXNQQEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   22.4672   -1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4661   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1741   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8838   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8809   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1723   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1739   -3.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4661   -4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8815   -4.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7619   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0546   -4.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0540   -5.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7665   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4709   -5.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8772   -5.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2928   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2903   -4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5830   -3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1694   -0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0009   -5.4608    0.0000 Cl  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:

   

   ALA4752532

   4-[(4-Chlorophenyl)-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: 295.77

Molecular Weight (Monoisotopic): 295.0764

AlogP: 4.62

#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: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.65

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