|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H17FN4O2/c1-27-18-8-7-17(13-19(18)28-2)26-24-20(14-3-5-16(22)6-4-14)21(25-26)15-9-11-23-12-10-15/h3-13H,1-2H3
|
|
chemicalCompound:standardIn... |
DAQVSIVWFOBCLY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1OC)n2nc(c3ccncc3)c(n2)c4ccc(F)cc4
|
|
chemicalCompound:molecularF... |
C21 H17 F N4 O2
|
|
chemicalCompound:moleculeId |
66284
|
|
chemicalCompound:mwFreebase |
376.384
|
|
chemicalCompound:alogp |
4.322
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
62.06
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.784
|
|
chemicalCompound:acdLogD |
2.784
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
376.384
|
|
chemicalCompound:acdMostBpk... |
2.037
|
|
chemicalCompound:chemblId |
CHEMBL45203
|
|
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 |
|
