|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C25H19NO5S/c1-16-7-9-17(10-8-16)24(27)20-15-26-21-14-23-22(30-11-12-31-23)13-19(21)25(20)32(28,29)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3
|
|
chemicalCompound:standardIn... |
OJBZUEUAQQWDJV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(cc1)C(=O)c2cnc3cc4OCCOc4cc3c2S(=O)(=O)c5ccccc5
|
|
chemicalCompound:molecularF... |
C25H19NO5S
|
|
chemicalCompound:moleculeId |
763194
|
|
chemicalCompound:mwFreebase |
445.487
|
|
chemicalCompound:alogp |
4.795
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
90.94
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.351
|
|
chemicalCompound:acdLogD |
5.351
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
445.487
|
|
chemicalCompound:acdMostBpk... |
0.151
|
|
chemicalCompound:chemblId |
CHEMBL1339310
|
|
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:3630519,
activity:3736708,
activity:3802950,
activity:3873035,
activity:3982173,
activity:4130066,
activity:4281443,
activity:4335233,
activity:4412226,
activity:4465173,
activity:4643557,
activity:4799755,
activity:4813556,
activity:4846646,
activity:4861709,
activity:4978437,
activity:5012693,
activity:5029018,
activity:5410175,
activity:5500085,
activity:5540629,
activity:5560197,
activity:5650498,
activity:5788988,
activity:5873226,
activity:5973855,
activity:5983517,
activity:6468316,
activity:6573924,
activity:6789714,
activity:6853978,
activity:7169165,
activity:7232980,
activity:7414378,
activity:7475736,
activity:7508728
|
