|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H16N2O5S2/c1-29-22(26)16-9-4-5-10-17(16)23-19-13-18(14-7-2-3-8-15(14)21(19)25)24-31(27,28)20-11-6-12-30-20/h2-13,24H,1H3
|
|
chemicalCompound:standardIn... |
RYRJMJWTFAZUTK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1ccccc1N=C2C=C(NS(=O)(=O)c3cccs3)c4ccccc4C2=O
|
|
chemicalCompound:molecularF... |
C22H16N2O5S2
|
|
chemicalCompound:moleculeId |
723351
|
|
chemicalCompound:mwFreebase |
452.503
|
|
chemicalCompound:alogp |
3.419
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
138.51
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
5.365
|
|
chemicalCompound:acdLogP |
4.19
|
|
chemicalCompound:acdLogD |
2.416
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
452.503
|
|
chemicalCompound:acdMostBpk... |
0.133
|
|
chemicalCompound:chemblId |
CHEMBL1299467
|
|
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:3633459,
activity:3657766,
activity:3711105,
activity:3737497,
activity:3834339,
activity:3875128,
activity:3904985,
activity:3926744,
activity:3952241,
activity:3954130,
activity:3956089,
activity:3984146,
activity:4007168,
activity:4011068,
activity:4082840,
activity:4126978,
activity:4210778,
activity:4280958,
activity:4281478,
activity:4302077,
activity:4337317,
activity:4414540,
activity:4468097,
activity:4541415,
activity:4586894,
activity:4807662,
activity:4851780,
activity:5012716,
activity:5029051,
activity:5355450,
activity:5398135,
activity:5497872,
activity:5502613,
activity:5511217,
activity:5514325,
activity:5581263,
activity:5656680,
activity:5659381,
activity:5695486,
activity:5706709,
activity:5773598,
activity:5776650,
activity:5782072,
activity:5794650,
activity:5801188,
activity:5856858,
activity:5861067,
activity:5868763,
activity:5878752,
activity:5968631,
activity:6428422,
activity:6438337,
activity:6544480,
activity:6595990,
activity:6645669,
activity:6737415,
activity:6750388,
activity:6758129,
activity:6884611,
activity:7063858,
activity:7066585,
activity:7254765,
activity:7283297,
activity:7337498,
activity:7341190,
activity:7384696
|
