|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H23F2N3O3/c1-2-23-8-11-5-6-24(9-11)18-15(21)7-13-17(16(18)22)25(12-3-4-12)10-14(19(13)26)20(27)28/h7,10-12,23H,2-6,8-9H2,1H3,(H,27,28)
|
|
chemicalCompound:standardIn... |
WDBGUJBLPRXPIX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCNCC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O
|
|
chemicalCompound:molecularF... |
C20 H23 F2 N3 O3
|
|
chemicalCompound:moleculeId |
224
|
|
chemicalCompound:mwFreebase |
391.412
|
|
chemicalCompound:alogp |
-0.434
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
72.88
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
6.398
|
|
chemicalCompound:acdLogP |
3.293
|
|
chemicalCompound:acdLogD |
0.767
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
391.412
|
|
chemicalCompound:acdMostBpk... |
10.449
|
|
chemicalCompound:chemblId |
CHEMBL6210
|
|
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 |
PD-117558
|
|
chemicalCompound:activity |
activity:36298,
activity:52949,
activity:52950,
activity:52951,
activity:52952,
activity:52953,
activity:52954,
activity:52955,
activity:52956,
activity:52957,
activity:52958,
activity:52959,
activity:52960,
activity:52961,
activity:52962,
activity:52963,
activity:52964,
activity:52965,
activity:52966,
activity:52967,
activity:52968,
activity:52969,
activity:52970,
activity:76462,
activity:76463,
activity:76464,
activity:76465,
activity:76466,
activity:76467,
activity:76468,
activity:76469,
activity:76470,
activity:76471,
activity:76472,
activity:76473,
activity:76474,
activity:76475,
activity:76476,
activity:86841,
activity:86842,
activity:86843,
activity:92836,
activity:92837,
activity:92838,
activity:101863,
activity:101864,
activity:101865,
activity:103771,
activity:103772,
activity:103773,
activity:217381,
activity:217382,
activity:217383,
activity:217384,
activity:217385,
activity:217386,
activity:217387,
activity:217388,
activity:217389,
activity:217390,
activity:217391,
activity:217392,
activity:217393,
activity:217394,
activity:217395,
activity:217396,
activity:217397,
activity:329000,
activity:329001,
activity:329002,
activity:329003,
activity:329004,
activity:329005,
activity:329006,
activity:329007,
activity:329008,
activity:329009,
activity:329010,
activity:329011,
activity:329012,
activity:329013,
activity:329014,
activity:329015,
activity:329016,
activity:329017,
activity:607055,
activity:607056,
activity:607057,
activity:607058,
activity:607059,
activity:607060,
activity:607061,
activity:607062,
activity:607063,
activity:607064,
activity:607065,
activity:624721,
activity:624722,
activity:624723,
activity:624724,
activity:624725,
activity:624726,
activity:624727,
activity:624728,
activity:624729,
activity:624730,
activity:624731,
activity:624732,
activity:624733,
activity:624734,
activity:624735,
activity:624736,
activity:624737,
activity:624738,
activity:624739,
activity:1145433,
activity:1145434,
activity:1145435,
activity:1145436,
activity:1145437,
activity:1145438,
activity:1145439,
activity:1145440,
activity:1145441,
activity:1145442,
activity:1145443,
activity:1145444,
activity:1145445,
activity:1145446,
activity:1145447,
activity:1145448,
activity:1145449,
activity:1145450,
activity:1145451,
activity:1145452,
activity:1145453,
activity:1145454,
activity:1145455,
activity:1145456,
activity:1221076,
activity:1221077,
activity:1221078,
activity:1221079,
activity:1221080,
activity:1221081,
activity:1221082,
activity:1221083,
activity:1221084,
activity:1221085,
activity:1221086,
activity:1221087,
activity:1221088,
activity:1221089
|
