3-((2,3,4-trichlorophenoxy)methyl)benzoic acid

ID: ALA4867400

PubChem CID: 155153792

Max Phase: Preclinical

Molecular Formula: C14H9Cl3O3

Molecular Weight: 331.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2Cl)c1

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

Standard InChI Key:  BWVVXJGGTAVJTR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   14.3201  -29.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3189  -29.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0270  -30.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366  -29.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7338  -29.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0252  -28.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6123  -28.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6121  -27.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9046  -29.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4400  -28.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1492  -28.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8554  -28.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5630  -28.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2687  -28.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2661  -27.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5519  -27.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8491  -27.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5641  -29.8124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9778  -28.9909    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9717  -27.3544    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
 13 18  1  0
 14 19  1  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867400

   ---

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: 4.02

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.75

References

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

Source

Source(1):

• Patent Bioactivity Data