|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H10Cl2N4S/c18-11-7-12(19)9-13(8-11)23-16(21-22-17(23)24)15-6-5-10-3-1-2-4-14(10)20-15/h1-9H,(H,22,24)
|
|
chemicalCompound:standardIn... |
FEVQYSDSPSYMMY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Sc1nnc(c2ccc3ccccc3n2)n1c4cc(Cl)cc(Cl)c4
|
|
chemicalCompound:molecularF... |
C17H10Cl2N4S
|
|
chemicalCompound:moleculeId |
883234
|
|
chemicalCompound:mwFreebase |
373.259
|
|
chemicalCompound:alogp |
5.746
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
82.4
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
6.98
|
|
chemicalCompound:acdLogD |
3.921
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
373.259
|
|
chemicalCompound:acdMostBpk... |
4.273
|
|
chemicalCompound:chemblId |
CHEMBL1459350
|
|
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:3739205,
activity:3987446,
activity:4074075,
activity:4124899,
activity:4200355,
activity:4325544,
activity:4419130,
activity:4559985,
activity:4746559,
activity:4787999,
activity:4798028,
activity:5732152,
activity:6543032,
activity:6862642,
activity:7004132,
activity:8995581,
activity:9693701
|
