3-((4-phenoxyphenoxy)methyl)benzoic acid

ID: ALA4860466

PubChem CID: 22680123

Max Phase: Preclinical

Molecular Formula: C20H16O4

Molecular Weight: 320.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccc(Oc3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C20H16O4/c21-20(22)16-6-4-5-15(13-16)14-23-17-9-11-19(12-10-17)24-18-7-2-1-3-8-18/h1-13H,14H2,(H,21,22)

Standard InChI Key:  QSWRRFFOGWDKKI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   38.8482  -16.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8470  -17.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5551  -17.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2647  -17.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2619  -16.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5533  -15.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1404  -15.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1402  -15.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4328  -16.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.9681  -15.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6773  -16.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3835  -15.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0912  -16.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7968  -15.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7942  -15.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0800  -14.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3772  -15.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4998  -14.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2096  -15.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2111  -15.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9200  -16.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6266  -15.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6198  -15.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9103  -14.6816    0.0000 C   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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860466

   3-[(4-Phenoxyphenoxy)methyl]benzoic 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: 320.34

Molecular Weight (Monoisotopic): 320.1049

AlogP: 4.76

#Rotatable Bonds: 6

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.02

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.51

References

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

Source

Source(1):

• Patent Bioactivity Data