2-chloro-5-((2,4-dichlorophenoxy)methyl)benzoic acid

ID: ALA4861452

PubChem CID: 155154027

Max Phase: Preclinical

Molecular Formula: C14H9Cl3O3

Molecular Weight: 331.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(COc2ccc(Cl)cc2Cl)ccc1Cl

Standard InChI:  InChI=1S/C14H9Cl3O3/c15-9-2-4-13(12(17)6-9)20-7-8-1-3-11(16)10(5-8)14(18)19/h1-6H,7H2,(H,18,19)

Standard InChI Key:  IFUJVPIGXKXYTF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   39.3847   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3836   -3.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0916   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8013   -3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7985   -2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0898   -2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6769   -2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6767   -1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9693   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5046   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2139   -2.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9200   -2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6277   -2.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3334   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3307   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6165   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9138   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0364   -1.2703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   42.2029   -1.2865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.6755   -4.1496    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
 15 18  1  0
 17 19  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861452

   ---

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: 331.58

Molecular Weight (Monoisotopic): 329.9617

AlogP: 4.92

#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: 3.01

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

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