|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H20N4S/c1-3-21(4-2)17(22)20-19-16(14-10-6-5-7-11-14)15-12-8-9-13-18-15/h5-13H,3-4H2,1-2H3,(H,20,22)/b19-16-
|
|
chemicalCompound:standardIn... |
NGDTWGMNFOZDDX-MNDPQUGUSA-N
|
|
chemicalCompound:canonicalS... |
CCN(CC)C(=S)N\N=C(\c1ccccc1)/c2ccccn2
|
|
chemicalCompound:molecularF... |
C17H20N4S
|
|
chemicalCompound:moleculeId |
1309875
|
|
chemicalCompound:mwFreebase |
312.432
|
|
chemicalCompound:alogp |
4.387
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
72.61
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
10.769
|
|
chemicalCompound:acdLogP |
4.038
|
|
chemicalCompound:acdLogD |
4.037
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
312.432
|
|
chemicalCompound:acdMostBpk... |
2.075
|
|
chemicalCompound:chemblId |
CHEMBL1988584
|
|
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:8256888,
activity:8262994,
activity:8312663,
activity:8327837,
activity:8413542,
activity:8433602,
activity:8448893,
activity:8486768,
activity:8517766,
activity:8533295,
activity:8609892,
activity:8670506,
activity:8690772,
activity:8781513,
activity:8788324,
activity:8818333,
activity:8861581,
activity:8870149,
activity:8916827,
activity:8984401,
activity:9013359,
activity:9079573,
activity:9108158,
activity:9110462,
activity:9201736,
activity:9230499,
activity:9245518,
activity:9303205,
activity:9319868,
activity:9379775,
activity:9452316,
activity:9463385,
activity:9526065,
activity:9632853,
activity:9714647,
activity:9725170,
activity:9804641,
activity:9876159,
activity:9905133,
activity:9938831,
activity:9976667,
activity:9978869,
activity:10037660,
activity:10093833,
activity:10161717,
activity:10185453,
activity:10226166,
activity:10269817,
activity:10281084,
activity:10381606,
activity:10406583,
activity:10455230,
activity:10507159,
activity:10539925,
activity:10615530,
activity:10630377,
activity:10713468,
activity:10733537,
activity:10806244
|
