|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)
|
|
chemicalCompound:standardIn... |
NXNQLECPAXXYTR-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cn1cc(C=C2C(=O)Nc3cccnc23)c4ccccc14
|
|
chemicalCompound:molecularF... |
C17H13N3O
|
|
chemicalCompound:moleculeId |
940774
|
|
chemicalCompound:mwFreebase |
275.305
|
|
chemicalCompound:alogp |
2.508
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
46.92
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
11.304
|
|
chemicalCompound:acdLogP |
2.185
|
|
chemicalCompound:acdLogD |
2.185
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
275.305
|
|
chemicalCompound:acdMostBpk... |
1.539
|
|
chemicalCompound:chemblId |
CHEMBL1516890
|
|
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:3618289,
activity:4360985,
activity:4540057,
activity:4852015,
activity:5971494,
activity:7040604,
activity:7498034,
activity:8061926,
activity:8061927,
activity:8061928,
activity:8061929,
activity:8061930,
activity:8061931,
activity:8061932,
activity:8061933,
activity:8061934,
activity:8061935,
activity:8061936,
activity:8061937,
activity:8061938,
activity:8061939,
activity:8061940,
activity:8061941,
activity:8061942,
activity:8061943,
activity:8061944,
activity:8061945,
activity:8061946,
activity:8061947,
activity:8061948,
activity:8061949,
activity:8061950,
activity:8061951,
activity:8061952,
activity:8061953,
activity:8061954,
activity:8061955,
activity:8061956,
activity:8061957,
activity:8061958,
activity:8061959,
activity:8061960,
activity:8061961,
activity:8061962,
activity:8061963,
activity:8061964,
activity:8061965,
activity:8061966,
activity:8061967,
activity:8061968,
activity:8061969,
activity:8061970,
activity:8061971,
activity:8061972,
activity:8061973,
activity:8061974,
activity:8061975,
activity:8061976,
activity:8061977,
activity:8061978,
activity:8061979,
activity:8061980,
activity:8061981,
activity:8061982,
activity:8061983,
activity:8061984
|
