|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C29H24N5O4S/c1-3-38-22-12-14-23(15-13-22)39(36,37)33-27-28(32-26-11-7-6-10-25(26)31-27)34-18-16-21(17-19-34)30-29(35)24-9-5-4-8-20(24)2/h4-19H,3H2,1-2H3/q-1/p+1
|
|
chemicalCompound:standardIn... |
NEMDLXOZDHPUDS-UHFFFAOYSA-O
|
|
chemicalCompound:canonicalS... |
CCOc1ccc(cc1)S(=O)(=O)[N-]c2nc3ccccc3nc2[n+]4ccc(NC(=O)c5ccccc5C)cc4
|
|
chemicalCompound:molecularF... |
C29H25N5O4S
|
|
chemicalCompound:moleculeId |
921058
|
|
chemicalCompound:mwFreebase |
539.605
|
|
chemicalCompound:alogp |
5.748
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
124.6
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
5.684
|
|
chemicalCompound:acdLogP |
-0.15
|
|
chemicalCompound:acdLogD |
0.441
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
539.605
|
|
chemicalCompound:chemblId |
CHEMBL1497174
|
|
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:3616140,
activity:3673550,
activity:3772148,
activity:4009407,
activity:4335332,
activity:4904534,
activity:5064190,
activity:5341624,
activity:5500928,
activity:6450167,
activity:6592450,
activity:6720763,
activity:6752038,
activity:7041217,
activity:7180406,
activity:7236633,
activity:7479131,
activity:10589985
|
