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

ID: ALA4093898

Cas Number: 1203212-36-5

PubChem CID: 45496892

Max Phase: Preclinical

Molecular Formula: C9H12N4O2S

Molecular Weight: 240.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)c2c(nc(S)n2C)n(C)c1=O

Standard InChI:  InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h4H2,1-3H3,(H,10,16)

Standard InChI Key:  STSHACDJOZRALQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   12.0204  -15.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7367  -14.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7339  -14.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186  -13.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0161  -12.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519  -15.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0202  -16.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055  -14.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022  -14.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173  -13.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353  -14.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5226  -15.1766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104  -14.5152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591  -13.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469  -13.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4437  -12.8476    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
  3 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4093898

   1-ethyl-8-mercapto-3,7-dimethyl-1H-purine-2,6(3H,7H)-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: 240.29

Molecular Weight (Monoisotopic): 240.0681

AlogP: -0.26

#Rotatable Bonds: 1

Polar Surface Area: 61.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.56

CX Basic pKa: ┄

CX LogP: 0.59

CX LogD: 0.37

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: -1.60

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]

Source

Source(1):

• Scientific Literature