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

ID: ALA4877820

PubChem CID: 155146136

Max Phase: Preclinical

Molecular Formula: C14H9ClF3NO3

Molecular Weight: 331.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1

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

Standard InChI Key:  VPEALDXYZUXRGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   39.3765  -23.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3753  -23.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0834  -24.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7930  -23.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7902  -23.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0816  -22.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6687  -22.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6685  -21.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9611  -23.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4964  -22.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2056  -23.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9118  -22.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6194  -23.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3251  -22.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3225  -21.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6083  -21.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9055  -21.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1947  -21.5100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   45.0281  -21.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7379  -21.8987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.0239  -20.6766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.7338  -21.0778    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
  1  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877820

   ---

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: -1.53

References

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

Source

Source(1):

• Patent Bioactivity Data