3-((3-chloro-4-(trifluoromethyl)phenoxy)methyl)-5-methylbenzoic acid

ID: ALA4861456

PubChem CID: 155153956

Max Phase: Preclinical

Molecular Formula: C16H12ClF3O3

Molecular Weight: 344.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(COc2ccc(C(F)(F)F)c(Cl)c2)cc(C(=O)O)c1

Standard InChI:  InChI=1S/C16H12ClF3O3/c1-9-4-10(6-11(5-9)15(21)22)8-23-12-2-3-13(14(17)7-12)16(18,19)20/h2-7H,8H2,1H3,(H,21,22)

Standard InChI Key:  CKXIUACFNMKSTD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   39.2196  -22.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2185  -23.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9265  -23.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6362  -23.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6334  -22.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9247  -21.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5118  -21.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5116  -21.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8042  -22.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3395  -21.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0488  -22.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7549  -21.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4626  -22.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1683  -21.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1656  -21.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4514  -20.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7487  -21.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8713  -20.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5810  -21.0568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   44.8671  -19.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   45.5770  -20.2358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.9263  -24.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4455  -19.8411    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
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  3 22  1  0
 16 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861456

   ---

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: 344.72

Molecular Weight (Monoisotopic): 344.0427

AlogP: 4.94

#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: 5.19

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.95

References

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

Source

Source(1):

• Patent Bioactivity Data