3-((biphenyl-4-yloxy)methyl)benzoic acid

ID: ALA4861046

PubChem CID: 18707489

Max Phase: Preclinical

Molecular Formula: C20H16O3

Molecular Weight: 304.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(COc2ccc(-c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C20H16O3/c21-20(22)18-8-4-5-15(13-18)14-23-19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13H,14H2,(H,21,22)

Standard InChI Key:  UAFSXXNQRUGQOR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.4572   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -3.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418   -3.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -3.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1088   -1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189   -2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033   -0.9906    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
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861046

   3-(Biphenyl-4-yloxymethyl)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: 304.35

Molecular Weight (Monoisotopic): 304.1099

AlogP: 4.63

#Rotatable Bonds: 5

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: 4.84

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.50

References

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

Source

Source(1):

• Patent Bioactivity Data