3-((2-chloro-4-(trifluoromethoxy)phenoxy)methyl)-5-methylbenzoic acid

ID: ALA4861496

PubChem CID: 155153790

Max Phase: Preclinical

Molecular Formula: C16H12ClF3O4

Molecular Weight: 360.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C16H12ClF3O4/c1-9-4-10(6-11(5-9)15(21)22)8-23-14-3-2-12(7-13(14)17)24-16(18,19)20/h2-7H,8H2,1H3,(H,21,22)

Standard InChI Key:  GWKSBYDIISKREG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.8010  -21.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998  -22.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079  -23.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175  -22.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147  -21.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061  -21.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932  -21.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930  -20.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856  -21.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209  -21.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301  -21.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363  -21.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439  -21.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496  -21.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7470  -20.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328  -20.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300  -20.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077  -23.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192  -20.2016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4526  -20.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624  -20.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680  -20.1782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665  -21.4076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641  -20.9952    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
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861496

   ---

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: 360.71

Molecular Weight (Monoisotopic): 360.0376

AlogP: 4.82

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.02

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.01

References

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

Source

Source(1):

• Patent Bioactivity Data