7-((2-methoxyethoxy)methyl)-1,3-dimethyl-8-(methylsulfonyl)-1H-purine-2,6(3H,7H)-dione

ID: ALA5090828

PubChem CID: 166635070

Max Phase: Preclinical

Molecular Formula: C12H18N4O6S

Molecular Weight: 346.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOCn1c(S(C)(=O)=O)nc2c1c(=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3

Standard InChI Key:  DXEGZURWZZHACR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.8864   -8.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8905   -9.7320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5962   -9.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -9.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113  -10.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166  -10.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -8.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8263  -10.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015  -10.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0762   -9.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -9.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1166   -8.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3059  -10.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170  -11.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024   -8.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042  -10.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426   -8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6409   -8.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8892   -7.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6876   -7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358   -6.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7342   -6.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  9  1  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  7 13  2  0
 11  2  1  0
  2 14  1  0
  6 15  1  0
  4 16  1  0
  5 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5090828

   ---

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: 346.37

Molecular Weight (Monoisotopic): 346.0947

AlogP: -1.54

#Rotatable Bonds: 6

Polar Surface Area: 114.42

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.00

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.41

References

1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M..  (2021)  Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. ,  64  (21.0): [PMID:34672548] [10.1021/acs.jmedchem.1c00686]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

3. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library