SID4255090

ID: ALA1604561

PubChem CID: 891604

Max Phase: Preclinical

Molecular Formula: C12H9F3N2O

Molecular Weight: 254.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(-c2ccccc2)cc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C12H9F3N2O/c1-18-11-16-9(8-5-3-2-4-6-8)7-10(17-11)12(13,14)15/h2-7H,1H3

Standard InChI Key:  YVPTYIIHLFPZDT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.3174   -0.3485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    0.7785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -0.6504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    2.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    1.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  8  1  0
  3  8  1  0
  4 11  1  0
  4 18  1  0
  5  7  2  0
  5 11  1  0
  6  9  1  0
  6 11  2  0
  7  8  1  0
  7 10  1  0
  9 10  2  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 13 15  1  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604561

   2-Methoxy-4-phenyl-6-(trifluoromethyl)pyrimidine

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: 254.21

Molecular Weight (Monoisotopic): 254.0667

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.87

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

2. Chen D, Chen Y, Lian F, Chen L, Li Y, Cao D, Wang X, Chen L, Li J, Meng T, Huang M, Geng M, Shen J, Zhang N, Xiong B..  (2019)  Fragment-based drug discovery of triazole inhibitors to block PDEδ-RAS protein-protein interaction.,  163  [PMID:30562696] [10.1016/j.ejmech.2018.12.018]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays