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

ID: ALA4092935

Cas Number: 1790-74-5

PubChem CID: 764318

Product Number: M668496, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H10N4O2S

Molecular Weight: 226.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(nc(S)n2C)n(C)c1=O

Standard InChI:  InChI=1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)

Standard InChI Key:  PBFGLXCHNDQITC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0535   -7.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -7.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -8.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -9.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -7.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -9.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -6.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -9.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -7.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -8.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -8.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -7.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989   -9.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -8.2557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 10  1  0
  2  5  2  0
  4  6  2  0
  1  7  1  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 11 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4092935

   8-Mercaptocaffeine

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: -0.74

#Rotatable Bonds: ┄

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: 7.47

CX Basic pKa: ┄

CX LogP: 0.23

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -1.34

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