|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C31H23BrClN3OS/c32-25-12-6-22(7-13-25)28-18-30(24-10-16-27(17-11-24)37-19-21-4-2-1-3-5-21)36(35-28)31-34-29(20-38-31)23-8-14-26(33)15-9-23/h1-17,20,30H,18-19H2
|
|
chemicalCompound:standardIn... |
AISXSWMZULPTFE-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc(cc1)c2csc(n2)N3N=C(CC3c4ccc(OCc5ccccc5)cc4)c6ccc(Br)cc6
|
|
chemicalCompound:molecularF... |
C31H23BrClN3OS
|
|
chemicalCompound:moleculeId |
561143
|
|
chemicalCompound:mwFreebase |
600.956
|
|
chemicalCompound:alogp |
9.105
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
65.95
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
7.881
|
|
chemicalCompound:acdLogD |
7.881
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
600.956
|
|
chemicalCompound:acdMostBpk... |
3.425
|
|
chemicalCompound:chemblId |
CHEMBL550613
|
|
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:2727895,
activity:2727900,
activity:2727904,
activity:2727909,
activity:2727914,
activity:2727920,
activity:2727929,
activity:2727936,
activity:2727942,
activity:2727951,
activity:2727958,
activity:2727961,
activity:2727964,
activity:2727967,
activity:2727970,
activity:2727973
|
