6-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-4-ethylpicolinic acid

ID: ALA4858820

PubChem CID: 155145946

Max Phase: Preclinical

Molecular Formula: C16H13ClF3NO3

Molecular Weight: 359.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1

Standard InChI:  InChI=1S/C16H13ClF3NO3/c1-2-9-5-11(21-13(6-9)15(22)23)8-24-14-4-3-10(7-12(14)17)16(18,19)20/h3-7H,2,8H2,1H3,(H,22,23)

Standard InChI Key:  UNHAKUSQBBXQSU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   28.4022   -9.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4010  -10.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1091  -10.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8187  -10.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8159   -9.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1073   -9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5221   -9.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2313   -9.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9375   -9.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6451   -9.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6340   -7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9312   -8.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6944   -9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6942   -8.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9868   -9.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1089  -11.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3482   -8.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3496   -9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4011  -11.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2204   -7.8612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.0541   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7636   -8.2511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0506   -7.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7595   -7.4290    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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 18  1  0
 17 11  1  0
 11 12  2  0
 12  9  1  0
  1 13  1  0
 13 14  2  0
 13 15  1  0
  3 16  1  0
 17 18  2  0
 16 19  1  0
 12 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858820

   ---

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: 359.73

Molecular Weight (Monoisotopic): 359.0536

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.96

CX Basic pKa: 5.08

CX LogP: 3.54

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.27

References

1.  (2020)  Modulators of mas-related g-protein receptor x4 and related products and methods, 

Source

Source(1):

• Patent Bioactivity Data