|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C27H29N3O2/c1-29(2)17-22-14-20(10-12-25(22)31)27(24(16-28)19-8-6-5-7-9-19)21-11-13-26(32)23(15-21)18-30(3)4/h5-15,31-32H,17-18H2,1-4H3
|
|
chemicalCompound:standardIn... |
PANMTMUGDIMQGP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)Cc1cc(ccc1O)C(=C(C#N)c2ccccc2)c3ccc(O)c(CN(C)C)c3
|
|
chemicalCompound:molecularF... |
C27 H29 N3 O2
|
|
chemicalCompound:moleculeId |
102491
|
|
chemicalCompound:mwFreebase |
427.538
|
|
chemicalCompound:alogp |
4.797
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
70.73
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.608
|
|
chemicalCompound:acdLogP |
3.178
|
|
chemicalCompound:acdLogD |
0.992
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
427.538
|
|
chemicalCompound:acdMostBpk... |
9.03
|
|
chemicalCompound:chemblId |
CHEMBL303857
|
|
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:628564,
activity:628565,
activity:628566,
activity:628567,
activity:628568,
activity:628569,
activity:628570,
activity:628571,
activity:628572,
activity:628573,
activity:628574,
activity:628575,
activity:628576,
activity:879820,
activity:879821,
activity:879822,
activity:879823,
activity:879824,
activity:879825
|
