|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C25H21N3O2S/c29-24-17-31-25(26-24)28-23(15-22(27-28)19-9-5-2-6-10-19)20-11-13-21(14-12-20)30-16-18-7-3-1-4-8-18/h1-14,23H,15-17H2
|
|
chemicalCompound:standardIn... |
KNJOUWDAWPWWPJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1CSC(=N1)N2N=C(CC2c3ccc(OCc4ccccc4)cc3)c5ccccc5
|
|
chemicalCompound:molecularF... |
C25H21N3O2S
|
|
chemicalCompound:moleculeId |
557598
|
|
chemicalCompound:mwFreebase |
427.518
|
|
chemicalCompound:alogp |
5.251
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
79.56
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.28
|
|
chemicalCompound:acdLogD |
4.28
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
427.518
|
|
chemicalCompound:acdMostBpk... |
1.272
|
|
chemicalCompound:chemblId |
CHEMBL561147
|
|
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:2715778,
activity:2715787,
activity:2715797,
activity:2715812,
activity:2715827,
activity:2715842,
activity:2715857,
activity:2727857,
activity:2727867,
activity:2727877,
activity:2727981,
activity:2727994,
activity:2728008,
activity:2728022,
activity:2728034,
activity:2728045
|
