|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C26H27N3O3S/c1-17-7-5-6-8-19(17)16-33-26-28-22-14-24(32-4)23(31-3)13-21(22)25(27)29(26)15-18-9-11-20(30-2)12-10-18/h5-14,27H,15-16H2,1-4H3
|
|
chemicalCompound:standardIn... |
WBZYJUTYGQVPOY-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(CN2C(=Nc3cc(OC)c(OC)cc3C2=N)SCc4ccccc4C)cc1
|
|
chemicalCompound:molecularF... |
C26H27N3O3S
|
|
chemicalCompound:moleculeId |
924570
|
|
chemicalCompound:mwFreebase |
461.576
|
|
chemicalCompound:alogp |
5.895
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
92.44
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.16
|
|
chemicalCompound:acdLogD |
5.16
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
461.576
|
|
chemicalCompound:acdMostBpk... |
3.291
|
|
chemicalCompound:chemblId |
CHEMBL1500686
|
|
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:3648418,
activity:3755828,
activity:3864938,
activity:3948313,
activity:3955205,
activity:3975592,
activity:4007473,
activity:4036411,
activity:4097063,
activity:4142273,
activity:4385808,
activity:4415509,
activity:4434801,
activity:4549748,
activity:4562507,
activity:4790465,
activity:4904764,
activity:5329586,
activity:5344666,
activity:5405964,
activity:5514285,
activity:5653001,
activity:5655210,
activity:5689888,
activity:5800768,
activity:5801148,
activity:5881834,
activity:5995528,
activity:6012967,
activity:6013921,
activity:6016209,
activity:6045901,
activity:6459124,
activity:6486591,
activity:6693932,
activity:6840115,
activity:6997433,
activity:7067285,
activity:7110475,
activity:7551051,
activity:8274108,
activity:10306500,
activity:10672871
|
