|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H19NO4S2/c1-12-17(6-5-13-7-8-27-11-13)28-21(22)18(12)19(23)14-9-15(24-2)20(26-4)16(10-14)25-3/h7-11H,22H2,1-4H3
|
|
chemicalCompound:standardIn... |
JGTJNSJUDGPRNE-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(cc(OC)c1OC)C(=O)c2c(C)c(C#Cc3ccsc3)sc2N
|
|
chemicalCompound:molecularF... |
C21H19NO4S2
|
|
chemicalCompound:moleculeId |
1143942
|
|
chemicalCompound:mwFreebase |
413.51
|
|
chemicalCompound:alogp |
4.773
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
127.26
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.813
|
|
chemicalCompound:acdLogD |
3.813
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
413.51
|
|
chemicalCompound:chemblId |
CHEMBL1771629
|
|
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:6177482,
activity:6177500,
activity:6177518,
activity:6177536,
activity:6177554,
activity:6177568,
activity:6177575,
activity:6178505,
activity:6178512,
activity:6178517,
activity:6178522,
activity:6178527,
activity:6178532
|
