|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H14N4OS/c25-20(24-22-13-15-4-3-11-26-15)17-12-19(14-7-9-21-10-8-14)23-18-6-2-1-5-16(17)18/h1-13H,(H,24,25)
|
|
chemicalCompound:standardIn... |
ZJSJYTBMDDQSTP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C(NN=Cc1cccs1)c2cc(nc3ccccc23)c4ccncc4
|
|
chemicalCompound:molecularF... |
C20H14N4OS
|
|
chemicalCompound:moleculeId |
809756
|
|
chemicalCompound:mwFreebase |
358.416
|
|
chemicalCompound:alogp |
3.619
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
95.48
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
10.832
|
|
chemicalCompound:acdLogP |
3.166
|
|
chemicalCompound:acdLogD |
3.165
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
358.416
|
|
chemicalCompound:acdMostBpk... |
2.72
|
|
chemicalCompound:chemblId |
CHEMBL1385872
|
|
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:3638575,
activity:3657020,
activity:3692565,
activity:3700369,
activity:3951650,
activity:4086755,
activity:4150778,
activity:4235552,
activity:4340406,
activity:4637415,
activity:4701934,
activity:4771367,
activity:4799199,
activity:4847600,
activity:4905932,
activity:4948184,
activity:4970179,
activity:5027190,
activity:5636347,
activity:6667700,
activity:6993704,
activity:7225691,
activity:7355484,
activity:7450627,
activity:7497977
|
