3-((4-chloro-2-methylphenoxy)methyl)-2-fluorobenzoic acid

ID: ALA4860619

PubChem CID: 107119675

Max Phase: Preclinical

Molecular Formula: C15H12ClFO3

Molecular Weight: 294.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1OCc1cccc(C(=O)O)c1F

Standard InChI:  InChI=1S/C15H12ClFO3/c1-9-7-11(16)5-6-13(9)20-8-10-3-2-4-12(14(10)17)15(18)19/h2-7H,8H2,1H3,(H,18,19)

Standard InChI Key:  XDLLRBIWAAONNO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   28.5384   -2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5372   -3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -4.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9549   -3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9521   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2435   -2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8306   -2.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8304   -1.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1229   -2.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6583   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3675   -2.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0737   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7813   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4870   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0674   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7702   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4834   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2410   -1.5557    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3566   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1892   -1.1315    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
  6 18  1  0
 15 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860619

   3-[(4-Chloro-2-methylphenoxy)methyl]-2-fluorobenzoic acid

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: 294.71

Molecular Weight (Monoisotopic): 294.0459

AlogP: 4.06

#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: 3.25

CX Basic pKa: ┄

CX LogP: 4.46

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.13

References

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

Source

Source(1):

• Patent Bioactivity Data