6-[(2-(Trifluoromethyl)benzyl)thio]-9H-purine

ID: ALA4776786

PubChem CID: 129733003

Max Phase: Preclinical

Molecular Formula: C13H9F3N4S

Molecular Weight: 310.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1CSc1ncnc2[nH]cnc12

Standard InChI:  InChI=1S/C13H9F3N4S/c14-13(15,16)9-4-2-1-3-8(9)5-21-12-10-11(18-6-17-10)19-7-20-12/h1-4,6-7H,5H2,(H,17,18,19,20)

Standard InChI Key:  UWBRROCBSQQQBQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   30.5071  -11.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5059  -12.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2140  -12.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2122  -11.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9208  -11.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9256  -12.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7056  -12.6692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1830  -12.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6979  -11.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2097  -10.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5008   -9.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7943  -10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0892   -9.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3832  -10.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3852  -11.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0991  -11.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8021  -11.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0882   -9.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7954   -8.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3800   -8.7516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.0805   -8.3411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 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
 13 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776786

   ---

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: 310.30

Molecular Weight (Monoisotopic): 310.0500

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: 3.54

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.47

References

1. Rojas-Prats E,Martinez-Gonzalez L,Gonzalo-Consuegra C,Liachko NF,Perez C,Ramírez D,Kraemer BC,Martin-Requero Á,Perez DI,Gil C,de Lago E,Martinez A.  (2021)  Targeting nuclear protein TDP-43 by cell division cycle kinase 7 inhibitors: A new therapeutic approach for amyotrophic lateral sclerosis.,  210  [PMID:33139113] [10.1016/j.ejmech.2020.112968]

Source

Source(1):

• Scientific Literature