|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H17Cl2N3/c1-14-2-4-15(5-3-14)21(26-9-8-24-13-26)18-12-25-11-17(18)16-6-7-19(22)20(23)10-16/h2-13,21,25H,1H3
|
|
chemicalCompound:standardIn... |
XQCNGRBRGBLSCF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(cc1)C(c2c[nH]cc2c3ccc(Cl)c(Cl)c3)n4ccnc4
|
|
chemicalCompound:molecularF... |
C21 H17 Cl2 N3
|
|
chemicalCompound:moleculeId |
222501
|
|
chemicalCompound:mwFreebase |
382.286
|
|
chemicalCompound:alogp |
5.545
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
33.61
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
6.336
|
|
chemicalCompound:acdLogD |
6.269
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
382.286
|
|
chemicalCompound:acdMostBpk... |
6.58
|
|
chemicalCompound:chemblId |
CHEMBL336418
|
|
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:1237581,
activity:1237582,
activity:1237583,
activity:1237584,
activity:1237585,
activity:1237586,
activity:1237587,
activity:1237588,
activity:1237589,
activity:1237590,
activity:1237591,
activity:1237592,
activity:1237593,
activity:1237594,
activity:1237595,
activity:1237596
|
