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

ID: ALA4861516

PubChem CID: 155146077

Max Phase: Preclinical

Molecular Formula: C14H8BrClF3NO3

Molecular Weight: 410.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1

Standard InChI:  InChI=1S/C14H8BrClF3NO3/c15-8-4-9(20-11(5-8)13(21)22)6-23-12-2-1-7(3-10(12)16)14(17,18)19/h1-5H,6H2,(H,21,22)

Standard InChI Key:  VZZWALQOKPULPK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6182  -28.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170  -29.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251  -29.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347  -29.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319  -28.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233  -28.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104  -28.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102  -27.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027  -28.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381  -28.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473  -28.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535  -28.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611  -28.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668  -28.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642  -27.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500  -26.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472  -27.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249  -30.6432    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4364  -26.9620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2698  -26.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796  -27.3508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656  -26.1286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755  -26.5298    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
  3 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861516

   ---

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: 410.57

Molecular Weight (Monoisotopic): 408.9328

AlogP: 4.79

#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: 0.88

CX Basic pKa: 5.04

CX LogP: 3.32

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.34

References

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

Source

Source(1):

• Patent Bioactivity Data