|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
|
|
chemicalCompound:standardIn... |
XSJMSGALWUODPK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(Nc2nccc(n2)c3cnn4ncccc34)cc(OC)c1
|
|
chemicalCompound:molecularF... |
C18H16N6O2
|
|
chemicalCompound:moleculeId |
312968
|
|
chemicalCompound:mwFreebase |
348.359
|
|
chemicalCompound:alogp |
2.797
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
86.46
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.377
|
|
chemicalCompound:acdLogD |
3.377
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
348.359
|
|
chemicalCompound:acdMostBpk... |
1.588
|
|
chemicalCompound:chemblId |
CHEMBL359999
|
|
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:1467409,
activity:1467410,
activity:1467411,
activity:7536974,
activity:8066503,
activity:8066504,
activity:8066505,
activity:8066506,
activity:8066507,
activity:8066508,
activity:8066509,
activity:8066510,
activity:8066511,
activity:8066512,
activity:8066513,
activity:8066514,
activity:8066515,
activity:8066516,
activity:8066517,
activity:8066518,
activity:8066519,
activity:8066520,
activity:8066521,
activity:8066522,
activity:8066523,
activity:8066524,
activity:8066525,
activity:8066526,
activity:8066527,
activity:8066528,
activity:8066529,
activity:8066530,
activity:8066531,
activity:8066532,
activity:8066533,
activity:8066534,
activity:8066535,
activity:8066536,
activity:8066537,
activity:8066538,
activity:8066539,
activity:8066540,
activity:8066541,
activity:8066542,
activity:8066543,
activity:8066544,
activity:8066545,
activity:8066546,
activity:8066547,
activity:8066548,
activity:8066549,
activity:8066550,
activity:8066551,
activity:8066552,
activity:8066553,
activity:8066554,
activity:8066555,
activity:8066556,
activity:8066557,
activity:8066558,
activity:8066559,
activity:8066560,
activity:8066561,
activity:8066562,
activity:8066563,
activity:8066564,
activity:8066565
|
