6[3-(Fluorobenzyl)thio]-9H-purine

ID: ALA4758430

Cas Number: 73972-54-0

PubChem CID: 95109

Max Phase: Preclinical

Molecular Formula: C12H9FN4S

Molecular Weight: 260.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(CSc2ncnc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C12H9FN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)

Standard InChI Key:  VBRFYTXQKPWMEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   27.6634   -3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6622   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3703   -5.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3685   -3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0771   -3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0819   -4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8620   -4.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3393   -4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8542   -3.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3661   -2.6411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6571   -2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9507   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2455   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5395   -2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5415   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2554   -3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9585   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8308   -2.2412    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
 14 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758430

   Purine, 6-(m-fluorobenzylthio)-

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: 260.30

Molecular Weight (Monoisotopic): 260.0532

AlogP: 2.78

#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: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -1.97

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