7-ethyl-8-mercapto-3-methyl-1H-purine-2,6(3H,7H)-dione

ID: ALA4092924

PubChem CID: 676528

Max Phase: Preclinical

Molecular Formula: C8H10N4O2S

Molecular Weight: 226.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(S)nc2c1c(=O)[nH]c(=O)n2C

Standard InChI:  InChI=1S/C8H10N4O2S/c1-3-12-4-5(9-8(12)15)11(2)7(14)10-6(4)13/h3H2,1-2H3,(H,9,15)(H,10,13,14)

Standard InChI Key:  SJYQXLIVEFDYNW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   17.7957   -8.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5122   -8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5094   -7.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7939   -7.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915   -6.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2273   -8.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7955   -9.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0809   -8.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0776   -7.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2926   -7.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107   -8.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2979   -8.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9857   -8.1029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0345   -6.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2269   -6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  9  1  0
  4  5  2  0
  2  6  2  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4092924

   7-Ethyl-8-mercapto-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 226.26

Molecular Weight (Monoisotopic): 226.0524

AlogP: -0.27

#Rotatable Bonds: 1

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.46

CX Basic pKa: ┄

CX LogP: 0.36

CX LogD: 0.11

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: -1.89

References

1. Qi Q, Obianyo O, Du Y, Fu H, Li S, Ye K..  (2017)  Blockade of Asparagine Endopeptidase Inhibits Cancer Metastasis.,  60  (17): [PMID:28820254] [10.1021/acs.jmedchem.7b00228]

2. Choudhry N,Zhao X,Xu D,Zanin M,Chen W,Yang Z,Chen J.  (2020)  Chinese Therapeutic Strategy for Fighting COVID-19 and Potential Small-Molecule Inhibitors against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2).,  63  (22.0): [PMID:32845145] [10.1021/acs.jmedchem.0c00626]

Source

Source(1):

• Scientific Literature