|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H15Cl2N3O.ClH/c18-12-3-1-11(2-4-12)17-14-9-13(19)5-6-15(14)22(8-7-20)16(23)10-21-17;/h1-6,9H,7-8,10,20H2;1H
|
|
chemicalCompound:standardIn... |
KRQBHQYPWCACLJ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.NCCN1C(=O)CN=C(c2ccc(Cl)cc2)c3cc(Cl)ccc13
|
|
chemicalCompound:molecularF... |
C17H16Cl3N3O
|
|
chemicalCompound:moleculeId |
1288201
|
|
chemicalCompound:mwFreebase |
348.227
|
|
chemicalCompound:alogp |
3.006
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
58.69
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.719
|
|
chemicalCompound:acdLogD |
2.168
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
384.687
|
|
chemicalCompound:acdMostBpk... |
8.883
|
|
chemicalCompound:chemblId |
CHEMBL1966910
|
|
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:8265676,
activity:8267523,
activity:8317223,
activity:8332432,
activity:8422200,
activity:8438062,
activity:8453385,
activity:8491178,
activity:8522351,
activity:8537864,
activity:8614445,
activity:8675003,
activity:8695223,
activity:8790232,
activity:8792865,
activity:8822936,
activity:8866080,
activity:8874729,
activity:8921399,
activity:8988921,
activity:9012082,
activity:9017958,
activity:9112600,
activity:9114958,
activity:9206324,
activity:9239140,
activity:9249981,
activity:9307724,
activity:9324387,
activity:9384247,
activity:9456756,
activity:9467822,
activity:9530153,
activity:9641116,
activity:9719076,
activity:9733851,
activity:9809002,
activity:9839213,
activity:9880656,
activity:9910750,
activity:9943331,
activity:10042004,
activity:10098267,
activity:10119447,
activity:10166092,
activity:10201548,
activity:10234808,
activity:10274253,
activity:10285436,
activity:10390180,
activity:10410869,
activity:10459634,
activity:10511640,
activity:10544252,
activity:10619943,
activity:10634800,
activity:10722134,
activity:10738000,
activity:10745119
|
