|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H20N4O2/c1-13-18-19(24(2)15-11-9-14(10-12-15)21(26)27-4)16-7-5-6-8-17(16)22-20(18)25(3)23-13/h5-12H,1-4H3
|
|
chemicalCompound:standardIn... |
XNEVGCRPPZJXQN-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1ccc(cc1)N(C)c2c3ccccc3nc4c2c(C)nn4C
|
|
chemicalCompound:molecularF... |
C21 H20 N4 O2
|
|
chemicalCompound:moleculeId |
422784
|
|
chemicalCompound:mwFreebase |
360.409
|
|
chemicalCompound:alogp |
3.959
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
60.25
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.4
|
|
chemicalCompound:acdLogD |
2.314
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
360.409
|
|
chemicalCompound:acdMostBpk... |
8.941
|
|
chemicalCompound:chemblId |
CHEMBL254721
|
|
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 |
|
