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

ID: ALA4850889

PubChem CID: 155154170

Max Phase: Preclinical

Molecular Formula: C14H9ClF3NO3

Molecular Weight: 331.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)n1

Standard InChI:  InChI=1S/C14H9ClF3NO3/c15-8-4-5-12(10(6-8)14(16,17)18)22-7-9-2-1-3-11(19-9)13(20)21/h1-6H,7H2,(H,20,21)

Standard InChI Key:  GRBXPEMNWYLEBF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   28.7819  -15.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7807  -16.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4888  -16.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1984  -16.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1956  -15.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4870  -15.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9018  -15.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6110  -15.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3172  -15.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0248  -15.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7305  -15.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7279  -14.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0137  -14.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3109  -14.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0741  -15.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0739  -14.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3665  -15.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4335  -14.0730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6001  -14.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5938  -13.2720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8955  -14.5032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.8882  -13.6776    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 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850889

   ---

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: 331.68

Molecular Weight (Monoisotopic): 331.0223

AlogP: 4.03

#Rotatable Bonds: 4

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: 0.95

CX Basic pKa: 4.97

CX LogP: 2.67

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.44

References

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

Source

Source(1):

• Patent Bioactivity Data