|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H24BrN3O2/c21-17-5-7-19(8-6-17)26-16-4-2-1-3-13-23-14-15-24(20(23)25)18-9-11-22-12-10-18/h5-12H,1-4,13-16H2
|
|
chemicalCompound:standardIn... |
SXXDOEWPBDRPDB-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Brc1ccc(OCCCCCCN2CCN(C2=O)c3ccncc3)cc1
|
|
chemicalCompound:molecularF... |
C20 H24 Br N3 O2
|
|
chemicalCompound:moleculeId |
65537
|
|
chemicalCompound:mwFreebase |
418.327
|
|
chemicalCompound:alogp |
3.961
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
45.67
|
|
chemicalCompound:rtb |
9
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.122
|
|
chemicalCompound:acdLogD |
5.07
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
418.327
|
|
chemicalCompound:acdMostBpk... |
6.9
|
|
chemicalCompound:chemblId |
CHEMBL291183
|
|
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:1221446,
activity:1221447,
activity:1221448,
activity:1221449,
activity:1221450,
activity:1221451,
activity:1221452,
activity:1221453,
activity:1221454,
activity:1221455,
activity:1221456,
activity:1221457,
activity:1221458,
activity:1221459,
activity:1221460,
activity:1221461,
activity:1221462,
activity:1221463,
activity:1221464,
activity:1221465,
activity:1221466,
activity:1221467,
activity:1221468,
activity:1221469,
activity:1221470,
activity:1221471,
activity:1221472,
activity:1221473,
activity:1221474,
activity:1294901,
activity:1294902,
activity:1294903,
activity:1294904,
activity:1294905,
activity:1294906,
activity:1294907,
activity:1294908,
activity:1294909,
activity:1294910,
activity:1294911,
activity:1294912,
activity:1294913,
activity:1294914,
activity:1294915,
activity:1294916,
activity:1294917,
activity:1294918,
activity:1294919,
activity:1294920,
activity:1294921
|
