|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H19N3O2S/c1-14-13-28-21(24-14)19-12-18(15-4-6-17(27-3)7-5-15)20(25(2)22(19)26)16-8-10-23-11-9-16/h4-13H,1-3H3
|
|
chemicalCompound:standardIn... |
XNIDSAVZEZPOBT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)C2=C(N(C)C(=O)C(=C2)c3nc(C)cs3)c4ccncc4
|
|
chemicalCompound:molecularF... |
C22 H19 N3 O2 S
|
|
chemicalCompound:moleculeId |
86697
|
|
chemicalCompound:mwFreebase |
389.47
|
|
chemicalCompound:alogp |
2.565
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
83.56
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.518
|
|
chemicalCompound:acdLogD |
4.494
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
389.47
|
|
chemicalCompound:acdMostBpk... |
6.151
|
|
chemicalCompound:chemblId |
CHEMBL294600
|
|
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:98777,
activity:98778,
activity:98779,
activity:98780,
activity:98781,
activity:98782,
activity:98783,
activity:98784,
activity:98785,
activity:98786,
activity:98787,
activity:98788,
activity:98789,
activity:98790
|
