|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3
|
|
chemicalCompound:standardIn... |
WKCXIRURXIDOND-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC1=C(C(C2=C(C)SCCS2)C(=C(C)N1)C(=O)OCc3ccncc3)C(=O)OCc4ccncc4
|
|
chemicalCompound:molecularF... |
C26H27N3O4S2
|
|
chemicalCompound:moleculeId |
1287488
|
|
chemicalCompound:mwFreebase |
509.64
|
|
chemicalCompound:alogp |
2.214
|
|
chemicalCompound:hba |
9
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
141.01
|
|
chemicalCompound:rtb |
9
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.42
|
|
chemicalCompound:acdLogD |
4.419
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
509.64
|
|
chemicalCompound:acdMostBpk... |
4.914
|
|
chemicalCompound:chemblId |
CHEMBL1966197
|
|
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:8230298,
activity:8245199,
activity:8309846,
activity:8366290,
activity:8395830,
activity:8420192,
activity:8477685,
activity:8501985,
activity:8515301,
activity:8571636,
activity:8723274,
activity:8763685,
activity:8770463,
activity:8800246,
activity:8852307,
activity:8898885,
activity:8923674,
activity:8966645,
activity:9066123,
activity:9067273,
activity:9090596,
activity:9092746,
activity:9183749,
activity:9227940,
activity:9283210,
activity:9351759,
activity:9359274,
activity:9445962,
activity:9504467,
activity:9517633,
activity:9701219,
activity:9707512,
activity:9787632,
activity:9858460,
activity:9887451,
activity:9921120,
activity:9959030,
activity:10024539,
activity:10035868,
activity:10076440,
activity:10148550,
activity:10167847,
activity:10212714,
activity:10245380,
activity:10272155,
activity:10321812,
activity:10364061,
activity:10438038,
activity:10466465,
activity:10489528,
activity:10590927,
activity:10613123,
activity:10667156,
activity:10695748,
activity:10715909,
activity:10788808
|
