|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C28H34N2O4.ClH/c1-33-27-11-5-23(6-12-27)3-9-25(31)15-17-29-19-21-30(22-20-29)18-16-26(32)10-4-24-7-13-28(34-2)14-8-24;/h3-14H,15-22H2,1-2H3;1H/b9-3+,10-4+;
|
|
chemicalCompound:standardIn... |
IHEKOYIOKVJRSX-RUACYTINSA-N
|
|
chemicalCompound:canonicalS... |
Cl.COc1ccc(\C=C\C(=O)CCN2CCN(CCC(=O)\C=C\c3ccc(OC)cc3)CC2)cc1
|
|
chemicalCompound:molecularF... |
C28H35ClN2O4
|
|
chemicalCompound:moleculeId |
1295684
|
|
chemicalCompound:mwFreebase |
462.581
|
|
chemicalCompound:alogp |
4.169
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
59.08
|
|
chemicalCompound:rtb |
12
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.544
|
|
chemicalCompound:acdLogD |
3.417
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
499.042
|
|
chemicalCompound:acdMostBpk... |
6.934
|
|
chemicalCompound:chemblId |
CHEMBL1974393
|
|
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:8286198,
activity:8289127,
activity:8336018,
activity:8346639,
activity:8370167,
activity:8454212,
activity:8500428,
activity:8538773,
activity:8577027,
activity:8608038,
activity:8619572,
activity:8682845,
activity:8689250,
activity:8724393,
activity:8740392,
activity:8821610,
activity:8828369,
activity:8935632,
activity:8969479,
activity:9003021,
activity:9021776,
activity:9032279,
activity:9129049,
activity:9220641,
activity:9257697,
activity:9321818,
activity:9391231,
activity:9470650,
activity:9473090,
activity:9534844,
activity:9646178,
activity:9728753,
activity:9752411,
activity:9818163,
activity:9861968,
activity:9899188,
activity:9966279,
activity:9999000,
activity:9999059,
activity:10001374,
activity:10111993,
activity:10129158,
activity:10219888,
activity:10303331,
activity:10309740,
activity:10343109,
activity:10366672,
activity:10415899,
activity:10426391,
activity:10534276,
activity:10635692,
activity:10711691,
activity:10736430,
activity:10763518,
activity:10808795
|
