6-((2-chloro-4-(trifluoromethyl)phenylamino)methyl)-4-methylpicolinic acid

ID: ALA4861191

PubChem CID: 155145902

Max Phase: Preclinical

Molecular Formula: C15H12ClF3N2O2

Molecular Weight: 344.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CNc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1

Standard InChI:  InChI=1S/C15H12ClF3N2O2/c1-8-4-10(21-13(5-8)14(22)23)7-20-12-3-2-9(6-11(12)16)15(17,18)19/h2-6,20H,7H2,1H3,(H,22,23)

Standard InChI Key:  VTWKKVMXCINXIZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   16.3465   -2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3454   -3.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0534   -4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7631   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7603   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0516   -2.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4664   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   -2.9461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8818   -2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5895   -2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2952   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2925   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5783   -1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8756   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1647   -1.3196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.9982   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079   -1.7083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9940   -0.4862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7039   -0.8874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6387   -2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6385   -1.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311   -2.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0532   -5.0008    0.0000 C   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
 14 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861191

   ---

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: 344.72

Molecular Weight (Monoisotopic): 344.0539

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.34

CX Basic pKa: 5.00

CX LogP: 2.79

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.57

References

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

Source

Source(1):

• Patent Bioactivity Data