|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H13N3O4S2/c1-25-11-6-4-10(5-7-11)14-13(15(22)12-3-2-8-26-12)16(23)17(24)21(14)18-20-19-9-27-18/h2-9,14,23H,1H3
|
|
chemicalCompound:standardIn... |
OCUOPGYEWAAIOL-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)C2N(C(=O)C(=C2C(=O)c3cccs3)O)c4nncs4
|
|
chemicalCompound:molecularF... |
C18 H13 N3 O4 S2
|
|
chemicalCompound:moleculeId |
407544
|
|
chemicalCompound:mwFreebase |
399.444
|
|
chemicalCompound:alogp |
2.373
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
149.09
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.5
|
|
chemicalCompound:acdLogP |
3.32
|
|
chemicalCompound:acdLogD |
0.517
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
399.444
|
|
chemicalCompound:chemblId |
CHEMBL391877
|
|
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:2042648,
activity:2042653,
activity:3615747,
activity:3791137,
activity:4077709,
activity:4236156,
activity:4306933,
activity:4339061,
activity:4348736,
activity:4356566,
activity:4421592,
activity:4467458,
activity:4984661,
activity:5021610,
activity:5338651,
activity:5354908,
activity:5506004,
activity:5513676,
activity:5567704,
activity:5615773,
activity:5728365,
activity:5826213,
activity:5965754,
activity:6448913,
activity:6471853,
activity:6558932,
activity:6584753,
activity:6672523,
activity:6747867,
activity:7086676,
activity:7201894,
activity:7330105
|
