|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H16N2OS/c22-18(19-7-4-14-23-19)12-13-20-15-8-10-17(11-9-15)21-16-5-2-1-3-6-16/h1-14,20-21H/b13-12+
|
|
chemicalCompound:standardIn... |
DJCMGPPQPQFVRT-OUKQBFOZSA-N
|
|
chemicalCompound:canonicalS... |
O=C(\C=C\Nc1ccc(Nc2ccccc2)cc1)c3cccs3
|
|
chemicalCompound:molecularF... |
C19H16N2OS
|
|
chemicalCompound:moleculeId |
1028187
|
|
chemicalCompound:mwFreebase |
320.408
|
|
chemicalCompound:alogp |
4.546
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
69.37
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.081
|
|
chemicalCompound:acdLogD |
4.081
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
320.408
|
|
chemicalCompound:acdMostBpk... |
1.586
|
|
chemicalCompound:chemblId |
CHEMBL1604303
|
|
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:3633609,
activity:3834428,
activity:3934578,
activity:3956184,
activity:4011758,
activity:4128062,
activity:4196997,
activity:4302172,
activity:4337453,
activity:4431925,
activity:4468991,
activity:4513335,
activity:4530992,
activity:4591860,
activity:4604724,
activity:4736151,
activity:4910081,
activity:5361300,
activity:5435088,
activity:5661265,
activity:5711771,
activity:5792768,
activity:5858733,
activity:5874487,
activity:6476099,
activity:6657098,
activity:7195375,
activity:7200234,
activity:7348504,
activity:7392180,
activity:10551809
|
