9-(2-chlorobenzyl)-6-[(2-chlorobenzyl)thio]-9H-purine

ID: ALA4761066

PubChem CID: 162659169

Max Phase: Preclinical

Molecular Formula: C19H14Cl2N4S

Molecular Weight: 401.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccccc1CSc1ncnc2c1ncn2Cc1ccccc1Cl

Standard InChI:  InChI=1S/C19H14Cl2N4S/c20-15-7-3-1-5-13(15)9-25-12-24-17-18(25)22-11-23-19(17)26-10-14-6-2-4-8-16(14)21/h1-8,11-12H,9-10H2

Standard InChI Key:  IXXHTKHMUWVDLX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.1836  -10.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824  -11.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905  -11.6662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973  -10.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021  -11.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822  -11.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595  -10.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744  -10.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -9.2117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -8.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -9.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -9.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756  -10.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787  -10.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -7.9914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6392  -12.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395  -12.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913  -13.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908  -13.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350  -12.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741  -11.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752  -11.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460  -13.8266    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  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
  7 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761066

   ---

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: 401.32

Molecular Weight (Monoisotopic): 400.0316

AlogP: 5.47

#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: 5.70

CX LogD: 5.70

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: -1.63

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