|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H16N2O6S2/c1-9-6-7-11(28-9)15(23)13-14(12-5-4-8-29-12)22(18(25)16(13)24)20-21-10(2)17(30-20)19(26)27-3/h4-8,14,24H,1-3H3
|
|
chemicalCompound:standardIn... |
GTOVRBJSKUYDAZ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1sc(nc1C)N2C(C(=C(O)C2=O)C(=O)c3oc(C)cc3)c4cccs4
|
|
chemicalCompound:molecularF... |
C20H16N2O6S2
|
|
chemicalCompound:moleculeId |
813359
|
|
chemicalCompound:mwFreebase |
444.481
|
|
chemicalCompound:alogp |
2.776
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
166.42
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.5
|
|
chemicalCompound:acdLogP |
3.129
|
|
chemicalCompound:acdLogD |
0.326
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
444.481
|
|
chemicalCompound:acdMostBpk... |
1.533
|
|
chemicalCompound:chemblId |
CHEMBL1389475
|
|
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:4314507,
activity:4363641,
activity:4376334,
activity:4568950,
activity:5068239,
activity:5359882,
activity:5396284,
activity:5413947,
activity:5426496,
activity:5569747,
activity:5686200,
activity:5856401,
activity:6454076,
activity:6527663,
activity:6725359,
activity:6809439,
activity:7084708,
activity:7461425,
activity:8314008
|
