3-cyano-5-((2-methyl-4-(trifluoromethyl)phenoxy)methyl)benzoic acid

ID: ALA4870947

PubChem CID: 155153934

Max Phase: Preclinical

Molecular Formula: C17H12F3NO3

Molecular Weight: 335.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C17H12F3NO3/c1-10-4-14(17(18,19)20)2-3-15(10)24-9-12-5-11(8-21)6-13(7-12)16(22)23/h2-7H,9H2,1H3,(H,22,23)

Standard InChI Key:  AOLFGAICWOURJE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   39.7768   -9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7757   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4837  -10.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1934   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1905   -9.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4819   -8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8967   -8.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6059   -9.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3121   -8.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0198   -9.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7255   -8.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7228   -7.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0086   -7.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3058   -7.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4284   -7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1382   -7.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.4243   -6.6357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.1342   -7.0369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   42.5950   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0690   -8.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0688   -7.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3614   -9.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4865  -11.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4863  -11.9635    0.0000 N   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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
 23 24  3  0
  3 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870947

   ---

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: 335.28

Molecular Weight (Monoisotopic): 335.0769

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 70.32

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.82

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -1.24

References

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

Source

Source(1):

• Patent Bioactivity Data