|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H25N5O9/c1-4-32-18(28)10-16(19(29)33-5-2)23-7-6-17(27)24(20(23)30)12-15-11-21-22-25(15)13-31-8-9-34-14(3)26/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3/b16-10+
|
|
chemicalCompound:standardIn... |
MFRQIIGXALISSY-MHWRWJLKSA-N
|
|
chemicalCompound:canonicalS... |
CCOC(=O)\C=C(\N1C=CC(=O)N(Cc2cnnn2COCCOC(=O)C)C1=O)/C(=O)OCC
|
|
chemicalCompound:molecularF... |
C20H25N5O9
|
|
chemicalCompound:moleculeId |
1310222
|
|
chemicalCompound:mwFreebase |
479.441
|
|
chemicalCompound:alogp |
-0.426
|
|
chemicalCompound:hba |
11
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
159.45
|
|
chemicalCompound:rtb |
15
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
0.703
|
|
chemicalCompound:acdLogD |
0.703
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
479.441
|
|
chemicalCompound:acdMostBpk... |
0.689
|
|
chemicalCompound:chemblId |
CHEMBL1988931
|
|
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:8243616,
activity:8254018,
activity:8303601,
activity:8318758,
activity:8404650,
activity:8424790,
activity:8439985,
activity:8482207,
activity:8524259,
activity:8580616,
activity:8600936,
activity:8657486,
activity:8681951,
activity:8772561,
activity:8775168,
activity:8809234,
activity:8856931,
activity:8907825,
activity:8928410,
activity:8971320,
activity:9070712,
activity:9076256,
activity:9099327,
activity:9101565,
activity:9192687,
activity:9236695,
activity:9292003,
activity:9297641,
activity:9360517,
activity:9370909,
activity:9443552,
activity:9454626,
activity:9521843,
activity:9691638,
activity:9705835,
activity:9716272,
activity:9796084,
activity:9867268,
activity:9896242,
activity:9929933,
activity:9967798,
activity:10029043,
activity:10040337,
activity:10085039,
activity:10153034,
activity:10176605,
activity:10217331,
activity:10254191,
activity:10261060,
activity:10276604,
activity:10372799,
activity:10402170,
activity:10446530,
activity:10498314,
activity:10595422,
activity:10606805,
activity:10621701,
activity:10704556,
activity:10724686,
activity:10797452
|
