|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H19BrN4S/c23-16-8-9-19-18(15-16)22(25-21(24-19)20-7-4-14-28-20)27-12-10-26(11-13-27)17-5-2-1-3-6-17/h1-9,14-15H,10-13H2
|
|
chemicalCompound:standardIn... |
KKYGCYBYJXLYFU-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Brc1ccc2nc(nc(N3CCN(CC3)c4ccccc4)c2c1)c5cccs5
|
|
chemicalCompound:molecularF... |
C22H19BrN4S
|
|
chemicalCompound:moleculeId |
1294032
|
|
chemicalCompound:mwFreebase |
451.382
|
|
chemicalCompound:alogp |
6.04
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
60.5
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.859
|
|
chemicalCompound:acdLogD |
4.949
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
451.382
|
|
chemicalCompound:acdMostBpk... |
8.319
|
|
chemicalCompound:chemblId |
CHEMBL1972741
|
|
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:8232835,
activity:8353795,
activity:8364472,
activity:8387684,
activity:8451781,
activity:8476205,
activity:8540967,
activity:8561078,
activity:8625949,
activity:8641854,
activity:8709026,
activity:8710870,
activity:8746627,
activity:8844044,
activity:8850755,
activity:8881869,
activity:8949871,
activity:8986989,
activity:9054442,
activity:9057691,
activity:9122190,
activity:9150795,
activity:9166687,
activity:9272586,
activity:9275120,
activity:9339235,
activity:9408879,
activity:9415626,
activity:9492085,
activity:9494611,
activity:9505742,
activity:9667083,
activity:9699361,
activity:9741608,
activity:9835139,
activity:9850374,
activity:9879399,
activity:9913274,
activity:10016539,
activity:10020759,
activity:10036333,
activity:10060151,
activity:10135656,
activity:10150949,
activity:10237396,
activity:10261782,
activity:10268459,
activity:10360348,
activity:10383926,
activity:10430405,
activity:10453843,
activity:10481462,
activity:10659371,
activity:10661110,
activity:10683392,
activity:10780851
|
