|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C37H22Cl2N6O3S/c38-25-14-15-30(27(39)19-25)46-21-34-40-41-37-45(34)43-36(32-17-23-9-5-7-13-29(23)48-32)33(49-37)18-24-20-44(26-10-2-1-3-11-26)42-35(24)31-16-22-8-4-6-12-28(22)47-31/h1-20H,21H2/b33-18-
|
|
chemicalCompound:standardIn... |
HEVVDBLETKBJAX-OHUYPAJKSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc(OCc2nnc3S\C(=C/c4cn(nc4c5oc6ccccc6c5)c7ccccc7)\C(=Nn23)c8oc9ccccc9c8)c(Cl)c1
|
|
chemicalCompound:molecularF... |
C37H22Cl2N6O3S
|
|
chemicalCompound:moleculeId |
629164
|
|
chemicalCompound:mwFreebase |
701.58
|
|
chemicalCompound:alogp |
10.144
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
121.7
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
7.666
|
|
chemicalCompound:acdLogD |
7.666
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
701.58
|
|
chemicalCompound:chemblId |
CHEMBL1098024
|
|
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 |
|
