|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H17ClN4/c19-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)22-18(21-16)23-10-8-20-9-11-23/h1-7,12,20H,8-11H2
|
|
chemicalCompound:standardIn... |
UQUXFXRMNTUFQA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc2nc(nc(c3ccccc3)c2c1)N4CCNCC4
|
|
chemicalCompound:molecularF... |
C18H17ClN4
|
|
chemicalCompound:moleculeId |
962959
|
|
chemicalCompound:mwFreebase |
324.807
|
|
chemicalCompound:alogp |
3.484
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
41.05
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.066
|
|
chemicalCompound:acdLogD |
4.305
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
324.807
|
|
chemicalCompound:acdMostBpk... |
8.082
|
|
chemicalCompound:chemblId |
CHEMBL1539075
|
|
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:3625667,
activity:3630356,
activity:3707404,
activity:3780886,
activity:3821030,
activity:4074569,
activity:4130749,
activity:4222660,
activity:4404926,
activity:4415272,
activity:4461452,
activity:4519026,
activity:4703848,
activity:4810124,
activity:4892641,
activity:4951741,
activity:5334301,
activity:5411494,
activity:5860582,
activity:5861953,
activity:5953626,
activity:5973840,
activity:6474160,
activity:6598367,
activity:6880393,
activity:6997665,
activity:7142805,
activity:7266721,
activity:7317329,
activity:7487327,
activity:7521547,
activity:7546827
|
