|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H18ClN5/c18-13-5-7-14(8-6-13)23-17-15(11-21-23)16(19-12-20-17)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10H2
|
|
chemicalCompound:standardIn... |
XJIJEUCZMMGFGF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc(cc1)n2ncc3c(ncnc23)N4CCCCCC4
|
|
chemicalCompound:molecularF... |
C17H18ClN5
|
|
chemicalCompound:moleculeId |
1035012
|
|
chemicalCompound:mwFreebase |
327.811
|
|
chemicalCompound:alogp |
4.415
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
46.84
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.616
|
|
chemicalCompound:acdLogD |
4.616
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
327.811
|
|
chemicalCompound:acdMostBpk... |
4.499
|
|
chemicalCompound:chemblId |
CHEMBL1611128
|
|
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:3657622,
activity:3878245,
activity:4051829,
activity:4087857,
activity:4351367,
activity:4407078,
activity:4668634,
activity:4768413,
activity:4801333,
activity:4807293,
activity:4832680,
activity:4909551,
activity:5329508,
activity:5433512,
activity:5584227,
activity:5657733,
activity:5664121,
activity:5868192,
activity:6540756,
activity:6611566,
activity:7065736,
activity:7162091,
activity:7403450
|
