|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H12ClN3/c19-15-9-2-1-5-13(15)11-20-22-18-14-8-3-6-12-7-4-10-16(21-18)17(12)14/h1-11H,(H,21,22)/b20-11+
|
|
chemicalCompound:standardIn... |
GWWLAHNKGIJBJK-RGVLZGJSSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccccc1\C=N\NC2=Nc3cccc4cccc2c34
|
|
chemicalCompound:molecularF... |
C18H12ClN3
|
|
chemicalCompound:moleculeId |
1313637
|
|
chemicalCompound:mwFreebase |
305.761
|
|
chemicalCompound:alogp |
4.263
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
36.75
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.186
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
305.761
|
|
chemicalCompound:chemblId |
CHEMBL1992346
|
|
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:3625344,
activity:3694013,
activity:3757587,
activity:3793881,
activity:3824896,
activity:3856452,
activity:3876655,
activity:3982700,
activity:4035919,
activity:4073734,
activity:4201809,
activity:4326894,
activity:4535478,
activity:4550292,
activity:4594911,
activity:4720160,
activity:4773940,
activity:4779662,
activity:5003227,
activity:5404521,
activity:5474157,
activity:5674470,
activity:5934241,
activity:6452994,
activity:6518157,
activity:7038751,
activity:7145814,
activity:7251840,
activity:7345991,
activity:7378286,
activity:7517452,
activity:8265276,
activity:9816699,
activity:10422611,
activity:10586098
|
