|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H15ClN4O2/c22-19-7-4-8-20(25-19)26-21(27)15(14-24-26)13-23-16-9-11-18(12-10-16)28-17-5-2-1-3-6-17/h1-14,27H
|
|
chemicalCompound:standardIn... |
BCHXPHPQGIXMAG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1c(C=Nc2ccc(Oc3ccccc3)cc2)cnn1c4cccc(Cl)n4
|
|
chemicalCompound:molecularF... |
C21H15ClN4O2
|
|
chemicalCompound:moleculeId |
960801
|
|
chemicalCompound:mwFreebase |
390.822
|
|
chemicalCompound:alogp |
5.357
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
72.53
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
5.737
|
|
chemicalCompound:acdLogP |
5.611
|
|
chemicalCompound:acdLogD |
3.627
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
390.822
|
|
chemicalCompound:acdMostBpk... |
2.783
|
|
chemicalCompound:chemblId |
CHEMBL1536917
|
|
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:3770543,
activity:3910547,
activity:3987371,
activity:4011988,
activity:4205247,
activity:4414275,
activity:4583999,
activity:5373325,
activity:5427279,
activity:5526843,
activity:6008763,
activity:6010759,
activity:6011624,
activity:6019324,
activity:6025830,
activity:7015200,
activity:7345244
|
