|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C24H22N2O2/c1-26(2)16-20-14-19(10-13-23(20)28)24(18-8-11-21(27)12-9-18)22(15-25)17-6-4-3-5-7-17/h3-14,27-28H,16H2,1-2H3/b24-22+
|
|
chemicalCompound:standardIn... |
KQGLCODZMVWSNL-ZNTNEXAZSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)Cc1cc(ccc1O)\C(=C(/C#N)\c2ccccc2)\c3ccc(O)cc3
|
|
chemicalCompound:molecularF... |
C24 H22 N2 O2
|
|
chemicalCompound:moleculeId |
102490
|
|
chemicalCompound:mwFreebase |
370.444
|
|
chemicalCompound:alogp |
4.723
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
67.49
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.109
|
|
chemicalCompound:acdLogP |
3.476
|
|
chemicalCompound:acdLogD |
2.392
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
370.444
|
|
chemicalCompound:chemblId |
CHEMBL67727
|
|
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:618571,
activity:618572,
activity:618573,
activity:618574,
activity:618575,
activity:618576,
activity:618577,
activity:618578,
activity:618579,
activity:618580,
activity:618581,
activity:8255694,
activity:8302596,
activity:8372790,
activity:8406238,
activity:8443587,
activity:8640202,
activity:8642768,
activity:8663291,
activity:8696691,
activity:8756201,
activity:8849116,
activity:8856160,
activity:8900614,
activity:8964060,
activity:9009897,
activity:9038879,
activity:9064310,
activity:9100885,
activity:9160607,
activity:9182428,
activity:9185516,
activity:9277812,
activity:9293729,
activity:9357563,
activity:9422943,
activity:9425255,
activity:9501658,
activity:9566494,
activity:9672202,
activity:9722210,
activity:9724476,
activity:9776364,
activity:9807280,
activity:9864505,
activity:9936002,
activity:9968741,
activity:10030720,
activity:10057615,
activity:10106142,
activity:10143270,
activity:10231340,
activity:10255847,
activity:10271293,
activity:10337045,
activity:10383096,
activity:10435780,
activity:10499986,
activity:10511064,
activity:10518453,
activity:10581203,
activity:10588344,
activity:10657782,
activity:10681490,
activity:10701829,
activity:10765970,
activity:10799092
|
