|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H17N3O/c26-22(19-9-5-2-6-10-19)20-13-11-17(12-14-20)15-25-16-21(23-24-25)18-7-3-1-4-8-18/h1-14,16H,15H2
|
|
chemicalCompound:standardIn... |
GKHPFGWUHGKRRF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C(c1ccccc1)c2ccc(Cn3cc(nn3)c4ccccc4)cc2
|
|
chemicalCompound:molecularF... |
C22H17N3O
|
|
chemicalCompound:moleculeId |
778432
|
|
chemicalCompound:mwFreebase |
339.39
|
|
chemicalCompound:alogp |
4.947
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
47.78
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.605
|
|
chemicalCompound:acdLogD |
4.605
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
339.39
|
|
chemicalCompound:acdMostBpk... |
0.418
|
|
chemicalCompound:chemblId |
CHEMBL1354548
|
|
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:4080875,
activity:4466116,
activity:4539953,
activity:4817559,
activity:5430197,
activity:5511185,
activity:5654352,
activity:5773566,
activity:5782040,
activity:5880042,
activity:6540379,
activity:6569863,
activity:6667914,
activity:7041388,
activity:7058172,
activity:7187754,
activity:7257858,
activity:7270330,
activity:7337484,
activity:7425362,
activity:10788403
|
