|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3
|
|
chemicalCompound:standardIn... |
HLVGVGCIJRBRQW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccccc3
|
|
chemicalCompound:molecularF... |
C15H13N3O3S
|
|
chemicalCompound:moleculeId |
470916
|
|
chemicalCompound:mwFreebase |
315.347
|
|
chemicalCompound:alogp |
2.006
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
113.23
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.938
|
|
chemicalCompound:acdLogD |
1.938
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
315.347
|
|
chemicalCompound:chemblId |
CHEMBL461431
|
|
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:2362195,
activity:2362210,
activity:2362225,
activity:2362240,
activity:3688379,
activity:3707192,
activity:3904868,
activity:3904916,
activity:3949801,
activity:3952203,
activity:3953058,
activity:4023230,
activity:4148348,
activity:4328695,
activity:4371628,
activity:4465435,
activity:4502127,
activity:4526212,
activity:4612021,
activity:4652222,
activity:4801443,
activity:4861394,
activity:4871492,
activity:5705039,
activity:6916900,
activity:6974510,
activity:7002044,
activity:7205003
|
