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

ID: ALA4763745

PubChem CID: 162661176

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N4S

Molecular Weight: 415.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccccc1CCSc1ncnc2c1ncn2Cc1ccccc1Cl

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

Standard InChI Key:  IBAQPXBXKVTMDO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.1234  -26.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1223  -26.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -27.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8286  -25.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -26.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5420  -26.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3220  -27.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7994  -26.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3143  -25.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8261  -24.9240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1172  -24.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4107  -24.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7018  -24.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7029  -23.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9948  -23.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2874  -23.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2924  -24.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0011  -24.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0072  -25.7511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.5790  -27.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3793  -28.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6312  -28.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4306  -29.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9748  -28.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7140  -27.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151  -27.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0859  -29.5389    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
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  7 20  1  0
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 22 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763745

   ---

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: -1.53

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