|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C25H19F2N3O2/c1-31-22-11-19-21(12-23(22)32-2)30(13-15-3-7-17(26)8-4-15)14-20-24(28-29-25(19)20)16-5-9-18(27)10-6-16/h3-12,14H,13H2,1-2H3
|
|
chemicalCompound:standardIn... |
HIUNZPUBRHOMHJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc2c3nnc(c4ccc(F)cc4)c3cn(Cc5ccc(F)cc5)c2cc1OC
|
|
chemicalCompound:molecularF... |
C25H19F2N3O2
|
|
chemicalCompound:moleculeId |
842540
|
|
chemicalCompound:mwFreebase |
431.434
|
|
chemicalCompound:alogp |
5.956
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
49.17
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.956
|
|
chemicalCompound:acdLogD |
2.032
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
431.434
|
|
chemicalCompound:acdMostBpk... |
10.021
|
|
chemicalCompound:chemblId |
CHEMBL1418656
|
|
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:3660843,
activity:3732542,
activity:3752977,
activity:3785125,
activity:3957493,
activity:4008216,
activity:4065207,
activity:4171028,
activity:4268804,
activity:4365809,
activity:4496361,
activity:4530492,
activity:4531229,
activity:4582598,
activity:4808891,
activity:4995894,
activity:5498254,
activity:5501979,
activity:5551867,
activity:5576597,
activity:5704375,
activity:5803796,
activity:5867453,
activity:5892017,
activity:5963707,
activity:6456492,
activity:6513257,
activity:6740203,
activity:6883381,
activity:7013418,
activity:7212308,
activity:7307317,
activity:9803952,
activity:10573227,
activity:10651523
|
