|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H18N6O/c1-14-6-8-15(9-7-14)11-23-25-19-18-12-24-26(20(18)22-13-21-19)16-4-3-5-17(10-16)27-2/h3-13H,1-2H3,(H,21,22,25)/b23-11+
|
|
chemicalCompound:standardIn... |
QRNLICFNSFQHBO-FOKLQQMPSA-N
|
|
chemicalCompound:canonicalS... |
COc1cccc(c1)n2ncc3c(N\N=C\c4ccc(C)cc4)ncnc23
|
|
chemicalCompound:molecularF... |
C20H18N6O
|
|
chemicalCompound:moleculeId |
104501
|
|
chemicalCompound:mwFreebase |
358.397
|
|
chemicalCompound:alogp |
4.304
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
77.22
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.275
|
|
chemicalCompound:acdLogP |
5.59
|
|
chemicalCompound:acdLogD |
5.511
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
358.397
|
|
chemicalCompound:acdMostBpk... |
3.51
|
|
chemicalCompound:chemblId |
CHEMBL303687
|
|
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:213928,
activity:8099913,
activity:8099914,
activity:8099915,
activity:8099916,
activity:8099917,
activity:8099918,
activity:8099919,
activity:8099920,
activity:8099921,
activity:8099922,
activity:8099923,
activity:8099924,
activity:8099925,
activity:8099926,
activity:8099927,
activity:8099928,
activity:8099929,
activity:8099930,
activity:8099931,
activity:8099932,
activity:8099933,
activity:8099934,
activity:8099935,
activity:8099936,
activity:8099937,
activity:8099938,
activity:8099939,
activity:8099940,
activity:8099941,
activity:8099942,
activity:8099943,
activity:8099944,
activity:8099945,
activity:8099946,
activity:8099947,
activity:8099948,
activity:8099949,
activity:8099950,
activity:8099951,
activity:8099952,
activity:8099953,
activity:8099954,
activity:8099955,
activity:8099956,
activity:8099957,
activity:8099958,
activity:8099959,
activity:8099960,
activity:8099961,
activity:8099962,
activity:8099963,
activity:8099964,
activity:8099965,
activity:8099966,
activity:8099967,
activity:8099968,
activity:8099969,
activity:8099970,
activity:8099971,
activity:8099972,
activity:8099973,
activity:8099974,
activity:8099975,
activity:8099976,
activity:8099977
|
