|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H19N3O3S2/c1-4-23-18(25)17(28-20(23)21-12-6-5-7-13(24)10-12)19-22(2)15-11-14(26-3)8-9-16(15)27-19/h5-11,24H,4H2,1-3H3/b19-17-,21-20-
|
|
chemicalCompound:standardIn... |
PIUUJWICZDNLGV-KAXIZBKFSA-N
|
|
chemicalCompound:canonicalS... |
CCN1\C(=N\c2cccc(O)c2)\S\C(=C\3/Sc4ccc(OC)cc4N3C)\C1=O
|
|
chemicalCompound:molecularF... |
C20H19N3O3S2
|
|
chemicalCompound:moleculeId |
1286752
|
|
chemicalCompound:mwFreebase |
413.513
|
|
chemicalCompound:alogp |
4.74
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
115.97
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
9.335
|
|
chemicalCompound:acdLogP |
5.261
|
|
chemicalCompound:acdLogD |
5.256
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
413.513
|
|
chemicalCompound:chemblId |
CHEMBL1965461
|
|
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:3662368,
activity:3710623,
activity:3778791,
activity:3782777,
activity:3804105,
activity:3918031,
activity:3921716,
activity:3972871,
activity:4042817,
activity:4110671,
activity:4174931,
activity:4418620,
activity:4495067,
activity:4506430,
activity:4536662,
activity:4579036,
activity:4582015,
activity:4711081,
activity:4827877,
activity:4854983,
activity:4967174,
activity:5471362,
activity:5514958,
activity:5851024,
activity:6456761,
activity:7057608,
activity:7186823,
activity:7364328,
activity:7542536,
activity:8260915,
activity:9829462,
activity:10422548,
activity:10539169
|
