|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C24H18ClN3O4S2/c1-30-16-5-4-6-17(12-16)31-13-22-26-27-24(32-22)33-14-23(29)28-18-7-2-3-8-20(18)34-21-10-9-15(25)11-19(21)28/h2-12H,13-14H2,1H3
|
|
chemicalCompound:standardIn... |
USCLMOCEVBDDRC-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cccc(OCc2oc(SCC(=O)N3c4ccccc4Sc5ccc(Cl)cc35)nn2)c1
|
|
chemicalCompound:molecularF... |
C24H18ClN3O4S2
|
|
chemicalCompound:moleculeId |
1005450
|
|
chemicalCompound:mwFreebase |
512
|
|
chemicalCompound:alogp |
5.403
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
128.29
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.818
|
|
chemicalCompound:acdLogD |
4.818
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
512
|
|
chemicalCompound:chemblId |
CHEMBL1581566
|
|
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:3638437,
activity:3890420,
activity:3999722,
activity:4037937,
activity:4086628,
activity:4150526,
activity:4504547,
activity:4629385,
activity:5780757,
activity:6439026,
activity:6871771,
activity:7275823
|
