|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C24H18ClN3O4S2/c1-30-16-7-9-17(10-8-16)31-13-22-26-27-24(32-22)33-14-23(29)28-18-4-2-3-5-20(18)34-21-11-6-15(25)12-19(21)28/h2-12H,13-14H2,1H3
|
|
chemicalCompound:standardIn... |
JHZGNGPWGYGPAR-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(OCc2oc(SCC(=O)N3c4ccccc4Sc5ccc(Cl)cc35)nn2)cc1
|
|
chemicalCompound:molecularF... |
C24H18ClN3O4S2
|
|
chemicalCompound:moleculeId |
962673
|
|
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 |
4.633
|
|
chemicalCompound:acdLogD |
4.633
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
512
|
|
chemicalCompound:chemblId |
CHEMBL1538789
|
|
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:3863474,
activity:3985723,
activity:4148592,
activity:4225355,
activity:4750955,
activity:4980885,
activity:5029755,
activity:5470015,
activity:5952190,
activity:6015062,
activity:6016825,
activity:6037606,
activity:6065974,
activity:6069100,
activity:6537194,
activity:7190776,
activity:7342573,
activity:7531896
|
