|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H12N4/c19-11-15-16(12-20)18(21)22(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13/h1-10H,21H2
|
|
chemicalCompound:standardIn... |
XQCNSHRRDWZUFO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Nc1c(C#N)c(C#N)c(c2ccccc2)n1c3ccccc3
|
|
chemicalCompound:molecularF... |
C18H12N4
|
|
chemicalCompound:moleculeId |
960692
|
|
chemicalCompound:mwFreebase |
284.315
|
|
chemicalCompound:alogp |
3.651
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
78.53
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.841
|
|
chemicalCompound:acdLogD |
2.841
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
284.315
|
|
chemicalCompound:chemblId |
CHEMBL1536808
|
|
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:3621566,
activity:3715207,
activity:3802469,
activity:3869999,
activity:4118161,
activity:4815802,
activity:4998854,
activity:5431815,
activity:5581640,
activity:5702328,
activity:5891231,
activity:6559945,
activity:7166050,
activity:7330584,
activity:7483264,
activity:8230286,
activity:8245187,
activity:8309834,
activity:8366278,
activity:8395818,
activity:8477678,
activity:8501974,
activity:8515289,
activity:8571624,
activity:8592071,
activity:8673192,
activity:8723262,
activity:8763674,
activity:8770452,
activity:8800234,
activity:8848038,
activity:8898873,
activity:8919449,
activity:8966634,
activity:9066116,
activity:9067261,
activity:9090585,
activity:9092735,
activity:9183737,
activity:9227929,
activity:9283200,
activity:9351747,
activity:9359263,
activity:9432658,
activity:9445950,
activity:9504457,
activity:9517628,
activity:9687212,
activity:9707500,
activity:9787621,
activity:9858448,
activity:9887439,
activity:9921108,
activity:9959019,
activity:10024532,
activity:10035861,
activity:10076428,
activity:10148544,
activity:10208555,
activity:10245369,
activity:10272148,
activity:10321801,
activity:10364050,
activity:10438026,
activity:10466458,
activity:10489517,
activity:10586922,
activity:10613112
|
