3-((2,4-dichloro-6-methylphenoxy)methyl)benzoic acid

ID: ALA4861721

PubChem CID: 155153997

Max Phase: Preclinical

Molecular Formula: C15H12Cl2O3

Molecular Weight: 311.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc(Cl)c1OCc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C15H12Cl2O3/c1-9-5-12(16)7-13(17)14(9)20-8-10-3-2-4-11(6-10)15(18)19/h2-7H,8H2,1H3,(H,18,19)

Standard InChI Key:  VMWOCTGPYZQSQM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   14.8360  -15.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8348  -16.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5429  -16.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525  -16.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2497  -15.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -15.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282  -15.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1280  -14.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4206  -15.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9559  -15.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6651  -15.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3713  -15.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0789  -15.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7846  -15.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7820  -14.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0678  -14.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3650  -14.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6542  -14.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4876  -14.0606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.0800  -16.5186    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
 17 18  1  0
 15 19  1  0
 13 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861721

   ---

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: 311.16

Molecular Weight (Monoisotopic): 310.0163

AlogP: 4.58

#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: 4.02

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.92

References

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

Source

Source(1):

• Patent Bioactivity Data