3-((2,4-dichlorophenoxy)methyl)-4-fluorobenzoic acid

ID: ALA4861974

PubChem CID: 63531317

Max Phase: Preclinical

Molecular Formula: C14H9Cl2FO3

Molecular Weight: 315.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(F)c(COc2ccc(Cl)cc2Cl)c1

Standard InChI:  InChI=1S/C14H9Cl2FO3/c15-10-2-4-13(11(16)6-10)20-7-9-5-8(14(18)19)1-3-12(9)17/h1-6H,7H2,(H,18,19)

Standard InChI Key:  WNXGGAXTKKVYMO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.8835   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -3.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -1.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -3.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -3.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295   -1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -4.3426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.4805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5351   -1.4643    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 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 17 19  1  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861974

   3-[(2,4-Dichlorophenoxy)methyl]-4-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: 315.13

Molecular Weight (Monoisotopic): 313.9913

AlogP: 4.41

#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: 4.17

CX Basic pKa: ┄

CX LogP: 4.55

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.38

References

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

Source

Source(1):

• Patent Bioactivity Data