|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3
|
|
chemicalCompound:standardIn... |
SWAWYMIKGOHZMR-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1C(=O)C(=C(C1=O)c2c[nH]c3ccccc23)c4c[nH]c5ccccc45
|
|
chemicalCompound:molecularF... |
C21H15N3O2
|
|
chemicalCompound:moleculeId |
81857
|
|
chemicalCompound:mwFreebase |
341.363
|
|
chemicalCompound:alogp |
3.356
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
68.96
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.253
|
|
chemicalCompound:acdLogD |
4.253
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
341.363
|
|
chemicalCompound:chemblId |
CHEMBL291725
|
|
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:1307338,
activity:1795313,
activity:1795332,
activity:1795336,
activity:1795337,
activity:1795338,
activity:1795339,
activity:2581970,
activity:2581996,
activity:3447367,
activity:3447368,
activity:3447369,
activity:3447370,
activity:3447371,
activity:3447372,
activity:3447373,
activity:3447374,
activity:3447375,
activity:3447376,
activity:3447377,
activity:3447378,
activity:3447379,
activity:3447380,
activity:3447381,
activity:3447382,
activity:3447383,
activity:3447384,
activity:3447385,
activity:3447386,
activity:3447387,
activity:3447388,
activity:3447389,
activity:3447390
|
