|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C27H20N4O3S/c1-18-8-12-20(13-9-18)25-23(16-28)26(21-14-10-19(2)11-15-21)31(27(32)24(25)17-29)30-35(33,34)22-6-4-3-5-7-22/h3-15,30H,1-2H3
|
|
chemicalCompound:standardIn... |
VVRKXKGWVTVUGW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(cc1)C2=C(C#N)C(=C(C#N)C(=O)N2NS(=O)(=O)c3ccccc3)c4ccc(C)cc4
|
|
chemicalCompound:molecularF... |
C27H20N4O3S
|
|
chemicalCompound:moleculeId |
1288490
|
|
chemicalCompound:mwFreebase |
480.538
|
|
chemicalCompound:alogp |
4.296
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
122.44
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
5.408
|
|
chemicalCompound:acdLogP |
8.1
|
|
chemicalCompound:acdLogD |
6.401
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
480.538
|
|
chemicalCompound:chemblId |
CHEMBL1967199
|
|
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:8265864,
activity:8271829,
activity:8321560,
activity:8371769,
activity:8526717,
activity:8542222,
activity:8618795,
activity:8675141,
activity:8699486,
activity:8793000,
activity:8827332,
activity:8866174,
activity:8874865,
activity:8925740,
activity:8989053,
activity:9012173,
activity:9022310,
activity:9119247,
activity:9206458,
activity:9239272,
activity:9250100,
activity:9307854,
activity:9324517,
activity:9388532,
activity:9460984,
activity:9467948,
activity:9530234,
activity:9641242,
activity:9723325,
activity:9733986,
activity:9813153,
activity:9843493,
activity:9884937,
activity:9915029,
activity:9947608,
activity:9983314,
activity:10042097,
activity:10102470,
activity:10123725,
activity:10205824,
activity:10234938,
activity:10278464,
activity:10289634,
activity:10390319,
activity:10410955,
activity:10463828,
activity:10515906,
activity:10544378,
activity:10624142,
activity:10638960,
activity:10722271,
activity:10738122,
activity:10745250
|
