|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C25H28N6O3/c1-27-22-21(23(32)28(2)25(27)33)31(17-18-7-5-4-6-8-18)24(26-22)30-15-13-29(14-16-30)19-9-11-20(34-3)12-10-19/h4-12H,13-17H2,1-3H3
|
|
chemicalCompound:standardIn... |
XHPKMOIQVIRHNF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)N2CCN(CC2)c3nc4N(C)C(=O)N(C)C(=O)c4n3Cc5ccccc5
|
|
chemicalCompound:molecularF... |
C25H28N6O3
|
|
chemicalCompound:moleculeId |
843372
|
|
chemicalCompound:mwFreebase |
460.528
|
|
chemicalCompound:alogp |
3.18
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
74.14
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.763
|
|
chemicalCompound:acdLogD |
3.732
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
460.528
|
|
chemicalCompound:acdMostBpk... |
6.099
|
|
chemicalCompound:chemblId |
CHEMBL1419488
|
|
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:3805574,
activity:3935748,
activity:3988296,
activity:4012779,
activity:4129416,
activity:4415797,
activity:4436193,
activity:4525415,
activity:4534056,
activity:4536928,
activity:4633205,
activity:4734330,
activity:5374401,
activity:5449669,
activity:5598603,
activity:5808868,
activity:5888492,
activity:6634773,
activity:7075410,
activity:7162705,
activity:7359680,
activity:7495086
|
