|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H21N3O3S/c1-27-16-8-9-20(28-2)18(10-16)17-11-21(26)25-13-24(15-6-4-3-5-7-15)14-29-22(25)19(17)12-23/h3-10,17H,11,13-14H2,1-2H3
|
|
chemicalCompound:standardIn... |
WULNTJHOWRFMJX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(OC)c(c1)C2CC(=O)N3CN(CSC3=C2C#N)c4ccccc4
|
|
chemicalCompound:molecularF... |
C22H21N3O3S
|
|
chemicalCompound:moleculeId |
1023477
|
|
chemicalCompound:mwFreebase |
407.485
|
|
chemicalCompound:alogp |
3.812
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
91.1
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.578
|
|
chemicalCompound:acdLogD |
1.578
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
407.485
|
|
chemicalCompound:acdMostBpk... |
1
|
|
chemicalCompound:chemblId |
CHEMBL1599593
|
|
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:3689719,
activity:3719566,
activity:3929419,
activity:3969784,
activity:4049142,
activity:4155623,
activity:4304905,
activity:4316506,
activity:4387574,
activity:4451670,
activity:4462572,
activity:4474935,
activity:4507423,
activity:4529140,
activity:4588170,
activity:4611447,
activity:4641586,
activity:4678399,
activity:4780561,
activity:4818858,
activity:4841478,
activity:5376530,
activity:5528790,
activity:5560584,
activity:5693582,
activity:5719294,
activity:5809936,
activity:5853924,
activity:6444864,
activity:6451565,
activity:6586231,
activity:6642264,
activity:6785961,
activity:6857178,
activity:6888533,
activity:7403642
|
