|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H14N4O3S/c1-20-6-5-18-12-9(8-15-14(17-12)21-2)16-11(13(18)19)10-4-3-7-22-10/h3-4,7-8H,5-6H2,1-2H3
|
|
chemicalCompound:standardIn... |
QSXOKPCBVJWDOU-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COCCN1C(=O)C(=Nc2cnc(OC)nc12)c3cccs3
|
|
chemicalCompound:molecularF... |
C14H14N4O3S
|
|
chemicalCompound:moleculeId |
1019261
|
|
chemicalCompound:mwFreebase |
318.351
|
|
chemicalCompound:alogp |
1.8
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
105.15
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.266
|
|
chemicalCompound:acdLogD |
1.266
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
318.351
|
|
chemicalCompound:acdMostBpk... |
2.136
|
|
chemicalCompound:chemblId |
CHEMBL1595377
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:3686006,
activity:3774473,
activity:3800956,
activity:4005904,
activity:4124279,
activity:4129788,
activity:4518824,
activity:4651687,
activity:4841201,
activity:4863551,
activity:4880794,
activity:4985548,
activity:5050782,
activity:5061361,
activity:5073111,
activity:5334818,
activity:5513820,
activity:6028566,
activity:6046965,
activity:6048033,
activity:6048927,
activity:6050085
|
