3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-5-fluorobenzoic acid

ID: ALA4871722

PubChem CID: 155145900

Max Phase: Preclinical

Molecular Formula: C15H9ClF4O3

Molecular Weight: 348.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1

Standard InChI:  InChI=1S/C15H9ClF4O3/c16-12-6-10(15(18,19)20)1-2-13(12)23-7-8-3-9(14(21)22)5-11(17)4-8/h1-6H,7H2,(H,21,22)

Standard InChI Key:  WSQNJLCJGCKOFD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.2319   -9.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308  -10.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455  -10.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -9.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -9.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -9.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -8.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -9.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -9.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010   -9.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154   -9.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279   -9.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946   -8.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041   -7.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -8.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453  -11.6944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -7.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -8.3723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9328   -7.1382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -7.5458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -7.9780    0.0000 Cl  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 17  2  0
 16 15  2  0
 15 12  1  0
 16 17  1  0
  3 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871722

   ---

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: 348.68

Molecular Weight (Monoisotopic): 348.0176

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.70

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.40

References

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

Source

Source(1):

• Patent Bioactivity Data