|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H14N4O2S/c27-21-19(18-12-7-13-29-18)24-17-14-23-22(28-16-10-5-2-6-11-16)25-20(17)26(21)15-8-3-1-4-9-15/h1-14H
|
|
chemicalCompound:standardIn... |
MGVJVDZANDZGJJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1N(c2ccccc2)c3nc(Oc4ccccc4)ncc3N=C1c5cccs5
|
|
chemicalCompound:molecularF... |
C22H14N4O2S
|
|
chemicalCompound:moleculeId |
935933
|
|
chemicalCompound:mwFreebase |
398.437
|
|
chemicalCompound:alogp |
5.085
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
95.92
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.905
|
|
chemicalCompound:acdLogD |
2.905
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
398.437
|
|
chemicalCompound:acdMostBpk... |
0.429
|
|
chemicalCompound:chemblId |
CHEMBL1512049
|
|
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:3634822,
activity:3709999,
activity:3763632,
activity:3800677,
activity:4127964,
activity:4194534,
activity:4520573,
activity:4634926,
activity:4751811,
activity:4839631,
activity:5041306,
activity:5527016,
activity:5993246,
activity:6024768,
activity:6028160,
activity:6031423,
activity:6047316
|
