|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H18N6OS/c1-16-12-14-18(15-13-16)23-24-21(20(29)17-8-4-2-5-9-17)30-22-25-26-27-28(22)19-10-6-3-7-11-19/h2-15,23H,1H3/b24-21+
|
|
chemicalCompound:standardIn... |
PJDKOAHSAXFFTC-DARPEHSRSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(N\N=C(\Sc2nnnn2c3ccccc3)/C(=O)c4ccccc4)cc1
|
|
chemicalCompound:molecularF... |
C22H18N6OS
|
|
chemicalCompound:moleculeId |
1285803
|
|
chemicalCompound:mwFreebase |
414.483
|
|
chemicalCompound:alogp |
5.48
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
110.36
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
9.183
|
|
chemicalCompound:acdLogP |
5.585
|
|
chemicalCompound:acdLogD |
5.569
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
414.483
|
|
chemicalCompound:chemblId |
CHEMBL1964512
|
|
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:3787904,
activity:3982137,
activity:4080678,
activity:4129952,
activity:4204805,
activity:4412174,
activity:4738049,
activity:4813482,
activity:5335496,
activity:5804326,
activity:6862458,
activity:7305031,
activity:10581492
|
