|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H19N7O4S.ClH/c1-8-9(2)29-17-21-14(10(23(8)17)7-20-22-16(18)19)13-11(27-3)5-6-12(28-4)15(13)24(25)26;/h5-7H,1-4H3,(H4,18,19,22);1H/b20-7+;
|
|
chemicalCompound:standardIn... |
RBADQYRHNUBOFV-YYJLQXKGSA-N
|
|
chemicalCompound:canonicalS... |
Cl.COc1ccc(OC)c(c1c2nc3sc(C)c(C)n3c2\C=N\NC(=N)N)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C17H20ClN7O4S
|
|
chemicalCompound:moleculeId |
1325307
|
|
chemicalCompound:mwFreebase |
417.442
|
|
chemicalCompound:alogp |
2
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
184.08
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
0.762
|
|
chemicalCompound:acdLogD |
0.141
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
453.903
|
|
chemicalCompound:acdMostBpk... |
7.866
|
|
chemicalCompound:chemblId |
CHEMBL2004016
|
|
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:8291331,
activity:8338549,
activity:8371091,
activity:8408234,
activity:8441518,
activity:8474708,
activity:8526057,
activity:8577637,
activity:8602675,
activity:8604453,
activity:8657214,
activity:8698654,
activity:8787690,
activity:8813084,
activity:8820014,
activity:8884912,
activity:8936521,
activity:8974802,
activity:8999558,
activity:9024188,
activity:9094326,
activity:9131821,
activity:9196579,
activity:9221540,
activity:9238479,
activity:9322653,
activity:9329009,
activity:9385896,
activity:9387723,
activity:9466971,
activity:9526993,
activity:9533491,
activity:9638504,
activity:9757747,
activity:9837251,
activity:9899882,
activity:9933703,
activity:9971359,
activity:9995695,
activity:10006454,
activity:10060936,
activity:10162970,
activity:10196196,
activity:10220753,
activity:10306066,
activity:10308250,
activity:10348412,
activity:10376247,
activity:10412157,
activity:10483535,
activity:10535238,
activity:10554344,
activity:10619156,
activity:10716923,
activity:10737267,
activity:10764474,
activity:10796660
|
