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

ID: ALA4776236

PubChem CID: 162643855

Max Phase: Preclinical

Molecular Formula: C21H14F6N4S

Molecular Weight: 468.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1CSc1ncnc2c1ncn2Cc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C21H14F6N4S/c22-20(23,24)15-7-3-1-5-13(15)9-31-12-30-17-18(31)28-11-29-19(17)32-10-14-6-2-4-8-16(14)21(25,26)27/h1-8,11-12H,9-10H2

Standard InChI Key:  FKYRZTDLDVNCCQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   37.9237  -10.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9225  -11.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6306  -12.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6288  -10.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3374  -10.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3422  -11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1222  -11.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5996  -11.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1145  -10.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6264   -9.6781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9174   -9.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2109   -9.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5058   -9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7998   -9.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8018  -10.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5157  -10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2188  -10.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5048   -8.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2121   -8.0483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.7966   -8.0500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4971   -7.6395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.3793  -12.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1796  -12.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4314  -13.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2309  -13.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7751  -13.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5142  -12.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7153  -12.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8861  -14.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0864  -14.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.1406  -15.0695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.3024  -14.8704    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
  7 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776236

   ---

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: 468.43

Molecular Weight (Monoisotopic): 468.0843

AlogP: 6.20

#Rotatable Bonds: 5

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.00

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -1.31

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