|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H12ClNO3S/c1-22-13-8-10(7-12(18)15(13)20)9-14-16(21)19-17(23-14)11-5-3-2-4-6-11/h2-9,20H,1H3/b14-9-
|
|
chemicalCompound:standardIn... |
BTIAAMWQYVYEFI-ZROIWOOFSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(\C=C\2/SC(=NC2=O)c3ccccc3)cc(Cl)c1O
|
|
chemicalCompound:molecularF... |
C17H12ClNO3S
|
|
chemicalCompound:moleculeId |
763178
|
|
chemicalCompound:mwFreebase |
345.8
|
|
chemicalCompound:alogp |
4.277
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
84.19
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.276
|
|
chemicalCompound:acdLogP |
3.858
|
|
chemicalCompound:acdLogD |
3.491
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
345.8
|
|
chemicalCompound:chemblId |
CHEMBL1339294
|
|
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:3615867,
activity:3701201,
activity:3772079,
activity:3904924,
activity:3951418,
activity:3954004,
activity:4009184,
activity:4129980,
activity:4280372,
activity:4335198,
activity:4358935,
activity:4413499,
activity:4512160,
activity:4539740,
activity:4586118,
activity:4603389,
activity:4906085,
activity:5030379,
activity:5336357,
activity:5776577,
activity:5804400,
activity:6169252,
activity:6169287,
activity:6169322,
activity:6169357,
activity:6449189,
activity:6464667,
activity:6716258,
activity:6733552,
activity:6862469,
activity:6984907,
activity:7165385,
activity:7414226,
activity:7508535,
activity:9351351,
activity:10634260
|
