|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H14BrN5O3/c17-11-9-18-14-8-12(19-22(14)10-11)15(23)20-3-5-21(6-4-20)16(24)13-2-1-7-25-13/h1-2,7-10H,3-6H2
|
|
chemicalCompound:standardIn... |
JYMATOLOUZWCRG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Brc1cnc2cc(nn2c1)C(=O)N3CCN(CC3)C(=O)c4occc4
|
|
chemicalCompound:molecularF... |
C16H14BrN5O3
|
|
chemicalCompound:moleculeId |
801857
|
|
chemicalCompound:mwFreebase |
404.218
|
|
chemicalCompound:alogp |
0.97
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
83.94
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.871
|
|
chemicalCompound:acdLogD |
0.871
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
404.218
|
|
chemicalCompound:chemblId |
CHEMBL1377973
|
|
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:3921717,
activity:3932869,
activity:4175039,
activity:4248346,
activity:4310090,
activity:4347107,
activity:4419443,
activity:4536665,
activity:4625278,
activity:5035509,
activity:5376324,
activity:5530962,
activity:5559542,
activity:5631552,
activity:5825840,
activity:6522038,
activity:6908017,
activity:6959887,
activity:6974216
|
