9-(4-chlorophenethyl)-6-[(4-chlorophenethyl)thio]-9H-purine

ID: ALA4764259

PubChem CID: 162662026

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N4S

Molecular Weight: 415.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc(CCSc2ncnc3c2ncn3Cc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C20H16Cl2N4S/c21-16-5-1-14(2-6-16)9-10-27-20-18-19(23-12-24-20)26(13-25-18)11-15-3-7-17(22)8-4-15/h1-8,12-13H,9-11H2

Standard InChI Key:  PZBLXMMPOKTMGE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.2895  -18.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2883  -19.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964  -19.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9946  -18.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7032  -18.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080  -19.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4880  -19.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9654  -19.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4803  -18.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921  -17.5157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2832  -17.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767  -17.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8678  -17.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8689  -16.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1608  -15.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4534  -16.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585  -17.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671  -17.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7439  -15.8959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.7451  -20.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454  -20.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7972  -21.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5967  -21.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1408  -21.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8800  -20.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0811  -20.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9414  -21.2407    0.0000 Cl  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  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764259

   ---

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: 415.35

Molecular Weight (Monoisotopic): 414.0473

AlogP: 5.52

#Rotatable Bonds: 6

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: 3.05

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -1.35

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