|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H20N4OS2/c1-11-3-5-12(6-4-11)20-14(17)13(23-16(20)22)15(21)19-9-7-18(2)8-10-19/h3-6H,7-10,17H2,1-2H3
|
|
chemicalCompound:standardIn... |
JDJIWCZWIJBATK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1CCN(CC1)C(=O)C2=C(N)N(C(=S)S2)c3ccc(C)cc3
|
|
chemicalCompound:molecularF... |
C16H20N4OS2
|
|
chemicalCompound:moleculeId |
1029056
|
|
chemicalCompound:mwFreebase |
348.486
|
|
chemicalCompound:alogp |
2.965
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
110.19
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.094
|
|
chemicalCompound:acdLogD |
2.016
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
348.486
|
|
chemicalCompound:acdMostBpk... |
6.739
|
|
chemicalCompound:chemblId |
CHEMBL1605172
|
|
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:3696790,
activity:4010859,
activity:4118368,
activity:4197556,
activity:4278135,
activity:4336528,
activity:4444860,
activity:4509453,
activity:4523579,
activity:4585426,
activity:4750441,
activity:4767785,
activity:4815471,
activity:4833225,
activity:5365229,
activity:5416903,
activity:5503505,
activity:5508807,
activity:5513482,
activity:5538223,
activity:5560621,
activity:5568275,
activity:5569135,
activity:5572806,
activity:5639114,
activity:5652058,
activity:5726182,
activity:5777992,
activity:5907687,
activity:5972054,
activity:5977014,
activity:6447469,
activity:6549361,
activity:6566207,
activity:6623500,
activity:6761733,
activity:6895985,
activity:7066655,
activity:7464719
|
