|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H17BrN4S/c20-16-8-6-15(7-9-16)18-21-19(24-10-12-25-13-11-24)17(22-23-18)14-4-2-1-3-5-14/h1-9H,10-13H2
|
|
chemicalCompound:standardIn... |
MRYDXMIUFMHLSD-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Brc1ccc(cc1)c2nnc(c3ccccc3)c(n2)N4CCSCC4
|
|
chemicalCompound:molecularF... |
C19H17BrN4S
|
|
chemicalCompound:moleculeId |
759539
|
|
chemicalCompound:mwFreebase |
413.334
|
|
chemicalCompound:alogp |
4.412
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
67.21
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.453
|
|
chemicalCompound:acdLogD |
5.453
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
413.334
|
|
chemicalCompound:acdMostBpk... |
3.877
|
|
chemicalCompound:chemblId |
CHEMBL1335655
|
|
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:3979569,
activity:4485841,
activity:4590914,
activity:5004928,
activity:5420972,
activity:5493402,
activity:5519729,
activity:5621540,
activity:5844276,
activity:5946937,
activity:6002507,
activity:6014543,
activity:6035105,
activity:6038555,
activity:6054723,
activity:6696495,
activity:6961770,
activity:7091557,
activity:7380458,
activity:7471057
|
