|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H18ClN3O3S/c1-12(14-5-3-4-6-15(14)22)28-18-10-19(29-20(18)21(23)26)25-11-24-16-8-7-13(27-2)9-17(16)25/h3-12H,1-2H3,(H2,23,26)/t12-/m1/s1
|
|
chemicalCompound:standardIn... |
YWNUJKWNTHEOIR-GFCCVEGCSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc2ncn(c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(=O)N)c2c1
|
|
chemicalCompound:molecularF... |
C21H18ClN3O3S
|
|
chemicalCompound:moleculeId |
477572
|
|
chemicalCompound:mwFreebase |
427.904
|
|
chemicalCompound:alogp |
4.8
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
107.6
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.889
|
|
chemicalCompound:acdLogD |
2.889
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
427.904
|
|
chemicalCompound:acdMostBpk... |
3.241
|
|
chemicalCompound:chemblId |
CHEMBL493326
|
|
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:2273216,
activity:2273232,
activity:2273247,
activity:2273260,
activity:2273272,
activity:8093110,
activity:8093111,
activity:8093112,
activity:8093113,
activity:8093114,
activity:8093115,
activity:8093116,
activity:8093117,
activity:8093118,
activity:8093119,
activity:8093120,
activity:8093121,
activity:8093122,
activity:8093123,
activity:8093124,
activity:8093125,
activity:8093126,
activity:8093127,
activity:8093128,
activity:8093129,
activity:8093130,
activity:8093131,
activity:8093132,
activity:8093133,
activity:8093134,
activity:8093135,
activity:8093136,
activity:8093137,
activity:8093138,
activity:8093139,
activity:8093140,
activity:8093141,
activity:8093142,
activity:8093143,
activity:8093144,
activity:8093145,
activity:8093146,
activity:8093147,
activity:8093148,
activity:8097264,
activity:8097265,
activity:8097266,
activity:8097267,
activity:8097268,
activity:8097269,
activity:8097270,
activity:8097271,
activity:8097272,
activity:8097273,
activity:8097274,
activity:8097275,
activity:8097276,
activity:8097277,
activity:8097278,
activity:8097279,
activity:8097280,
activity:8097281,
activity:8097282,
activity:8097283,
activity:8097284,
activity:8097285,
activity:8097286
|
