|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H19ClN4.HI/c1-3-25-13-24-20(23)19-18(15-6-8-16(22)9-7-15)12-26(21(19)25)17-10-4-14(2)5-11-17;/h4-13,23H,3H2,1-2H3;1H
|
|
chemicalCompound:standardIn... |
DWADVQLBFRZPEI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
[I-].CC[n+]1cnc(N)c2c(cn(c3ccc(C)cc3)c12)c4ccc(Cl)cc4
|
|
chemicalCompound:molecularF... |
C21H20ClIN4
|
|
chemicalCompound:moleculeId |
1318992
|
|
chemicalCompound:mwFreebase |
363.863
|
|
chemicalCompound:alogp |
4.992
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
47.72
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1
|
|
chemicalCompound:acdLogD |
1
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
490.768
|
|
chemicalCompound:chemblId |
CHEMBL1997701
|
|
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:8234468,
activity:8242008,
activity:8297414,
activity:8362963,
activity:8396741,
activity:8451918,
activity:8480769,
activity:8523173,
activity:8565730,
activity:8630793,
activity:8642270,
activity:8704989,
activity:8715749,
activity:8746943,
activity:8767198,
activity:8855508,
activity:8891032,
activity:8902091,
activity:8958878,
activity:8996142,
activity:9039840,
activity:9059349,
activity:9084947,
activity:9117995,
activity:9175880,
activity:9272950,
activity:9284202,
activity:9348214,
activity:9413585,
activity:9496826,
activity:9499211,
activity:9667577,
activity:9708475,
activity:9771739,
activity:9811009,
activity:9855274,
activity:9888506,
activity:9922341,
activity:9990285,
activity:10019081,
activity:10021388,
activity:10055888,
activity:10155691,
activity:10184414,
activity:10246413,
activity:10266378,
activity:10320839,
activity:10369431,
activity:10392959,
activity:10490492,
activity:10508944,
activity:10579321,
activity:10661448,
activity:10692411,
activity:10738278,
activity:10761218,
activity:10789753
|
