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

ID: ALA4090488

Cas Number: 126118-58-9

PubChem CID: 3093820

Max Phase: Preclinical

Molecular Formula: C10H14N4O2S

Molecular Weight: 254.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C

Standard InChI:  InChI=1S/C10H14N4O2S/c1-3-4-5-14-6-7(11-10(14)17)13(2)9(16)12-8(6)15/h3-5H2,1-2H3,(H,11,17)(H,12,15,16)

Standard InChI Key:  CYBXNOJEDSXTOI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   29.7125  -11.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4290  -11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4261  -10.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7107   -9.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7083   -9.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1441  -11.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7123  -12.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9976  -11.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9943  -10.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2094  -10.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7275  -10.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2147  -11.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9025  -10.8363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.9512   -9.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1436   -9.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8855   -8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0779   -8.2603    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
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4090488

   7-butyl-3-methyl-8-sulfanylidene-9H-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: 254.31

Molecular Weight (Monoisotopic): 254.0837

AlogP: 0.51

#Rotatable Bonds: 3

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: 7.62

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.69

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