|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
|
|
chemicalCompound:standardIn... |
YDBCEBYHYKAFRX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(NC(=O)c2ccc(cc2)c3ccc(cc3C)c4noc(C)n4)cc1N5CCN(C)CC5
|
|
chemicalCompound:molecularF... |
C29 H31 N5 O3
|
|
chemicalCompound:moleculeId |
16396
|
|
chemicalCompound:mwFreebase |
497.588
|
|
chemicalCompound:alogp |
4.373
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
83.73
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
12.552
|
|
chemicalCompound:acdLogP |
3.69
|
|
chemicalCompound:acdLogD |
3.294
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
497.588
|
|
chemicalCompound:acdMostBpk... |
7.762
|
|
chemicalCompound:chemblId |
CHEMBL15928
|
|
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:prefName |
GR-127935
|
|
chemicalCompound:activity |
activity:32187,
activity:32188,
activity:32189,
activity:32190,
activity:132832,
activity:132833,
activity:132834,
activity:132835,
activity:132836,
activity:145216,
activity:145217,
activity:145218,
activity:145219,
activity:145220,
activity:145221,
activity:145222,
activity:145223,
activity:145224,
activity:145225,
activity:145226,
activity:145227,
activity:145228,
activity:145229,
activity:145230,
activity:145231,
activity:145232,
activity:145233,
activity:145234,
activity:145235,
activity:385733,
activity:385734,
activity:385735,
activity:385736,
activity:385737,
activity:385738,
activity:385739,
activity:385740,
activity:708394,
activity:708395,
activity:708396,
activity:708397,
activity:708398,
activity:708399,
activity:1507635,
activity:1507636,
activity:1601509,
activity:1601510,
activity:1601511,
activity:1601512,
activity:1601513,
activity:1601514,
activity:1601515,
activity:1601516,
activity:1601517,
activity:1601518,
activity:1601519,
activity:1601520,
activity:1601521,
activity:1601522,
activity:1601523,
activity:1601524,
activity:1601525,
activity:1601526,
activity:1601527
|
