|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C23H17F3O3S2/c1-28-16-8-6-14(7-9-16)22-21(19-11-10-17(29-2)13-20(19)31(22)27)30-18-5-3-4-15(12-18)23(24,25)26/h3-13H,1-2H3
|
|
chemicalCompound:standardIn... |
KDMSACVVPBXINL-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(cc1)C2=C(Sc3cccc(c3)C(F)(F)F)c4ccc(OC)cc4[S+]2[O-]
|
|
chemicalCompound:molecularF... |
C23H17F3O3S2
|
|
chemicalCompound:moleculeId |
932477
|
|
chemicalCompound:mwFreebase |
462.504
|
|
chemicalCompound:alogp |
5.747
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
80.04
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
11.21
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
462.504
|
|
chemicalCompound:chemblId |
CHEMBL1508593
|
|
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:3620835,
activity:3652948,
activity:3657722,
activity:3735967,
activity:3765752,
activity:3798128,
activity:3881966,
activity:3983010,
activity:4116244,
activity:4194317,
activity:4264351,
activity:4410418,
activity:4440230,
activity:4531357,
activity:4572413,
activity:4614777,
activity:4768988,
activity:4921358,
activity:4983771,
activity:5035720,
activity:5389630,
activity:5402015,
activity:5443786,
activity:5520296,
activity:5716983,
activity:5806520,
activity:6607514,
activity:6694064,
activity:6701253,
activity:6769481,
activity:6777992,
activity:6847436,
activity:7100694,
activity:7216207,
activity:7249703,
activity:7347429,
activity:7437367,
activity:7465186,
activity:10672538
|
