|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C26H23N3O2S/c1-18-7-9-20(10-8-18)23-15-24(29(28-23)26-27-25(30)17-32-26)21-11-13-22(14-12-21)31-16-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3
|
|
chemicalCompound:standardIn... |
QOCJGFVGVAIJLM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(cc1)C2=NN(C(C2)c3ccc(OCc4ccccc4)cc3)C5=NC(=O)CS5
|
|
chemicalCompound:molecularF... |
C26H23N3O2S
|
|
chemicalCompound:moleculeId |
562902
|
|
chemicalCompound:mwFreebase |
441.545
|
|
chemicalCompound:alogp |
5.737
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
79.56
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.836
|
|
chemicalCompound:acdLogD |
4.836
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
441.545
|
|
chemicalCompound:acdMostBpk... |
1.272
|
|
chemicalCompound:chemblId |
CHEMBL550476
|
|
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:2715780,
activity:2715789,
activity:2715800,
activity:2715815,
activity:2715830,
activity:2715845,
activity:2715860,
activity:2715893,
activity:2715895,
activity:2715897,
activity:2715899,
activity:2715902,
activity:2715933,
activity:2727845,
activity:2727869,
activity:2727880,
activity:2728036
|
