|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H23N3O2/c23-21(16-26-15-19-4-2-1-3-5-19)17-27-22-12-20(13-25-14-22)7-6-18-8-10-24-11-9-18/h1-14,21H,15-17,23H2
|
|
chemicalCompound:standardIn... |
XFTPNRUQKBIHDT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
NC(COCc1ccccc1)COc2cncc(\C=C\c3ccncc3)c2
|
|
chemicalCompound:molecularF... |
C22H23N3O2
|
|
chemicalCompound:moleculeId |
1315072
|
|
chemicalCompound:mwFreebase |
361.437
|
|
chemicalCompound:alogp |
2.15
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
70.26
|
|
chemicalCompound:rtb |
9
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.548
|
|
chemicalCompound:acdLogD |
2.527
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
361.437
|
|
chemicalCompound:acdMostBpk... |
6.15
|
|
chemicalCompound:chemblId |
CHEMBL1993781
|
|
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:9507432,
activity:9519342,
activity:9519945,
activity:9520168,
activity:9520440,
activity:9520662,
activity:9523691,
activity:9524026,
activity:9525022,
activity:9532536,
activity:9532757,
activity:9533238,
activity:9535935,
activity:9536452,
activity:9539832,
activity:9544736,
activity:9544996,
activity:9545326,
activity:9548214,
activity:9548957,
activity:9549286,
activity:9552477,
activity:9552683,
activity:9557237,
activity:9557624,
activity:9557767,
activity:9560860,
activity:9560994,
activity:9561356,
activity:9565666,
activity:9565754,
activity:9568735,
activity:9570256,
activity:9572108,
activity:9574736,
activity:9575106,
activity:9575464,
activity:9576122,
activity:9576469,
activity:9576718,
activity:9577586,
activity:9577680,
activity:9578132,
activity:9578322,
activity:9579561,
activity:9581622,
activity:9582660,
activity:9583062,
activity:9583606,
activity:9583891,
activity:9584095,
activity:9584480,
activity:9584567,
activity:9584852,
activity:9584938,
activity:9586595,
activity:9589059,
activity:9589313,
activity:9589953,
activity:9591952,
activity:9592259,
activity:9593354,
activity:9593453,
activity:9594108,
activity:9594384,
activity:9594708,
activity:9595176
|
