|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H17ClF3N3O3S/c1-28-19(32-12-14-5-3-4-6-17(14)22)16(18(27-28)21(23,24)25)11-26-31-20(29)13-7-9-15(30-2)10-8-13/h3-11H,12H2,1-2H3/b26-11+
|
|
chemicalCompound:standardIn... |
BEIOTRIMEFDJST-KBKYJPHKSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)C(=O)O\N=C\c2c(SCc3ccccc3Cl)n(C)nc2C(F)(F)F
|
|
chemicalCompound:molecularF... |
C21H17ClF3N3O3S
|
|
chemicalCompound:moleculeId |
1310964
|
|
chemicalCompound:mwFreebase |
483.891
|
|
chemicalCompound:alogp |
6.062
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
91.01
|
|
chemicalCompound:rtb |
9
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
5.455
|
|
chemicalCompound:acdLogD |
5.455
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
483.891
|
|
chemicalCompound:chemblId |
CHEMBL1989673
|
|
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:3684300,
activity:3757236,
activity:3792246,
activity:3797551,
activity:4243231,
activity:4947970,
activity:4966155,
activity:5330407,
activity:5395481,
activity:5475598,
activity:5654092,
activity:6784681,
activity:6877769,
activity:6984181,
activity:7112938,
activity:7351548,
activity:7437936,
activity:10110640
|
