9-benzyl-6-(benzylthio)-9H-purine

ID: ALA4755966

Cas Number: 21186-46-9

PubChem CID: 231021

Max Phase: Preclinical

Molecular Formula: C19H16N4S

Molecular Weight: 332.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)11-23-14-22-17-18(23)20-13-21-19(17)24-12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2

Standard InChI Key:  HYFZJHDNXSLUJU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.7471  -10.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7460  -11.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540  -12.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -10.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608  -10.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1656  -11.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9457  -12.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4230  -11.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379  -10.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4498   -9.7441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408   -9.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -9.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -9.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -9.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252  -10.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391  -10.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422  -10.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -12.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0030  -12.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2548  -13.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0543  -13.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5985  -13.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3376  -12.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387  -12.3643    0.0000 C   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
  7 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755966

   9-Benzyl-6-(benzylsulfanyl)-9h-purine

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: 332.43

Molecular Weight (Monoisotopic): 332.1096

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.00

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -1.40

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