SID24814000

ID: ALA1604961

PubChem CID: 4549328

Max Phase: Preclinical

Molecular Formula: C16H14F3NO3

Molecular Weight: 325.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2C)c1F

Standard InChI:  InChI=1S/C16H14F3NO3/c1-7-4-5-9(8(2)6-7)20-14-10(16(21)22)11(17)12(18)15(23-3)13(14)19/h4-6,20H,1-3H3,(H,21,22)

Standard InChI Key:  QIZMVIMSHWTMOO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.1754   -0.1309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -1.7809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.6059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -0.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    0.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  3 13  1  0
  4 12  1  0
  4 21  1  0
  5 14  2  0
  6 14  1  0
  7  8  1  0
  7 15  1  0
  8  9  2  0
  8 10  1  0
  9 11  1  0
  9 14  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 16 22  1  0
 17 20  1  0
 18 19  1  0
 19 20  2  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604961

   2-[(2,4-Dimethylphenyl)amino]-3,5,6-trifluoro-4-methoxybenzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.29

Molecular Weight (Monoisotopic): 325.0926

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.67

CX Basic pKa: ┄

CX LogP: 5.67

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays