6-[(4-(Methylthio)benzyl)thio]-9H-purine

ID: ALA4778242

PubChem CID: 146314022

Max Phase: Preclinical

Molecular Formula: C13H12N4S2

Molecular Weight: 288.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(CSc2ncnc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C13H12N4S2/c1-18-10-4-2-9(3-5-10)6-19-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)

Standard InChI Key:  CKQGHSFGJJURHZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   42.8475  -12.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8463  -13.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5544  -13.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5526  -11.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2612  -12.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2660  -13.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0460  -13.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.5234  -12.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0383  -12.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5501  -11.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.8412  -10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1347  -11.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4296  -10.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7236  -11.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7256  -11.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4395  -12.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1426  -11.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0196  -12.3303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3102  -11.9248    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
 15 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778242

   ---

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: 288.40

Molecular Weight (Monoisotopic): 288.0503

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

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: 3.18

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.54

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