|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H13BrN2OS/c1-24(23)19-17(12-21)16(13-5-3-2-4-6-13)11-18(22-19)14-7-9-15(20)10-8-14/h2-11H,1H3
|
|
chemicalCompound:standardIn... |
GIJMFAXZRUVIID-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
C[S+]([O-])c1nc(cc(c2ccccc2)c1C#N)c3ccc(Br)cc3
|
|
chemicalCompound:molecularF... |
C19H13BrN2OS
|
|
chemicalCompound:moleculeId |
947090
|
|
chemicalCompound:mwFreebase |
397.288
|
|
chemicalCompound:alogp |
5.058
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
72.96
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
397.288
|
|
chemicalCompound:chemblId |
CHEMBL1523206
|
|
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:3663393,
activity:3693746,
activity:3710712,
activity:3750144,
activity:3809160,
activity:3918168,
activity:3952666,
activity:4003322,
activity:4044243,
activity:4112493,
activity:4177049,
activity:4405117,
activity:4416283,
activity:4507081,
activity:4705918,
activity:4711190,
activity:4771603,
activity:4851574,
activity:4854288,
activity:4857687,
activity:4858771,
activity:4945100,
activity:4960086,
activity:4974347,
activity:4975253,
activity:5407262,
activity:5478927,
activity:5624818,
activity:5666120,
activity:5940875,
activity:6965437,
activity:7047593,
activity:7161007,
activity:7445531,
activity:7515008,
activity:8995664,
activity:9693784,
activity:9820998
|
