3,7-Dimethyl-1-(2-oxo-2-thiomorpholinoethyl)-3,7-dihydro-1H-purine-2,6-dione

ID: ALA4537246

PubChem CID: 56797112

Max Phase: Preclinical

Molecular Formula: C13H17N5O3S

Molecular Weight: 323.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cnc2c1c(=O)n(CC(=O)N1CCSCC1)c(=O)n2C

Standard InChI:  InChI=1S/C13H17N5O3S/c1-15-8-14-11-10(15)12(20)18(13(21)16(11)2)7-9(19)17-3-5-22-6-4-17/h8H,3-7H2,1-2H3

Standard InChI Key:  XFDFIFWKHJKDHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.3768  -19.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3768  -20.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821  -20.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821  -19.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821  -18.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6697  -20.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7874  -19.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7874  -20.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5612  -20.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0396  -19.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5613  -19.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8138  -18.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0837  -21.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6679  -19.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9614  -19.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9638  -20.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2525  -19.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534  -18.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5486  -17.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397  -18.3208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8401  -19.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5495  -19.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  8  1  0
  7  4  1  0
  4  5  2  0
  2  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
  3 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537246

   3,7-Dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione

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: 323.38

Molecular Weight (Monoisotopic): 323.1052

AlogP: -0.99

#Rotatable Bonds: 2

Polar Surface Area: 82.13

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.07

CX LogD: -1.07

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.90

References

1. Ma T, Ma QS, Yu B, Liu HM..  (2019)  Discovery of the theobromine derivative MQS-14 that induces death of MGC-803 cells mainly through ROS-mediated mechanisms.,  174  [PMID:31029946] [10.1016/j.ejmech.2019.04.044]

Source

Source(1):

• Scientific Literature