|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H23N3O5S2/c25-21-17-3-1-2-4-20(17)30-24(21)19-15-16(31(26,27)23-9-13-29-14-10-23)5-6-18(19)22-7-11-28-12-8-22/h1-6,15H,7-14H2
|
|
chemicalCompound:standardIn... |
OQXGEGPDPXAQRC-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O=C1N(Sc2ccccc12)c3cc(ccc3N4CCOCC4)S(=O)(=O)N5CCOCC5
|
|
chemicalCompound:molecularF... |
C21H23N3O5S2
|
|
chemicalCompound:moleculeId |
795676
|
|
chemicalCompound:mwFreebase |
461.554
|
|
chemicalCompound:alogp |
1.812
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
113.06
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.688
|
|
chemicalCompound:acdLogD |
2.688
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
461.554
|
|
chemicalCompound:acdMostBpk... |
1.697
|
|
chemicalCompound:chemblId |
CHEMBL1371792
|
|
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:3636280,
activity:3642063,
activity:3690695,
activity:3723182,
activity:3767937,
activity:3772683,
activity:3777283,
activity:3950673,
activity:4039251,
activity:4078263,
activity:4089713,
activity:4178093,
activity:4258997,
activity:4277647,
activity:4320710,
activity:4373123,
activity:4462777,
activity:4506065,
activity:4529250,
activity:4542972,
activity:4575855,
activity:4597909,
activity:4667366,
activity:4680754,
activity:4726159,
activity:4796608,
activity:4823491,
activity:4845642,
activity:4901984,
activity:4905794,
activity:4925143,
activity:4962341,
activity:4966958,
activity:5379720,
activity:5399792,
activity:5412013,
activity:5417816,
activity:5522290,
activity:5540339,
activity:5561671,
activity:5566643,
activity:5575080,
activity:5639303,
activity:5652840,
activity:5680983,
activity:5816101,
activity:5858174,
activity:5972160,
activity:5982899,
activity:6426719,
activity:6446767,
activity:6564788,
activity:6650629,
activity:6765034,
activity:6787797,
activity:6789998,
activity:6796977,
activity:6879491,
activity:6897699,
activity:6965960,
activity:7039418,
activity:7075991,
activity:7163255,
activity:7269533,
activity:7422516,
activity:7460605,
activity:7529780
|
