|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3
|
|
chemicalCompound:standardIn... |
AYYCFGDXLUPJAQ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccccc1N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2
|
|
chemicalCompound:molecularF... |
C22H31N3O3
|
|
chemicalCompound:moleculeId |
12872
|
|
chemicalCompound:mwFreebase |
385.5
|
|
chemicalCompound:alogp |
2.62
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
53.09
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.848
|
|
chemicalCompound:acdLogD |
2.68
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
385.5
|
|
chemicalCompound:acdMostBpk... |
7.154
|
|
chemicalCompound:chemblId |
CHEMBL13647
|
|
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 |
BMY-7378
|
|
chemicalCompound:activity |
activity:59535,
activity:59536,
activity:59537,
activity:59538,
activity:59539,
activity:59540,
activity:59541,
activity:59542,
activity:59543,
activity:59544,
activity:59545,
activity:59546,
activity:59547,
activity:59548,
activity:187216,
activity:187217,
activity:187218,
activity:187219,
activity:187220,
activity:187221,
activity:187222,
activity:187223,
activity:187224,
activity:187225,
activity:187226,
activity:187227,
activity:289722,
activity:289723,
activity:289724,
activity:289725,
activity:289726,
activity:289727,
activity:289728,
activity:289729,
activity:289730,
activity:385249,
activity:385250,
activity:391833,
activity:391834,
activity:391835,
activity:391836,
activity:391837,
activity:391838,
activity:391839,
activity:391840,
activity:391841,
activity:391842,
activity:679099,
activity:679100,
activity:679101,
activity:679102,
activity:679103,
activity:679104,
activity:679105,
activity:679106,
activity:679107,
activity:679108,
activity:679109,
activity:679110,
activity:679111,
activity:679112,
activity:679113,
activity:840077,
activity:853038,
activity:885614
|
