|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m0/s1
|
|
chemicalCompound:standardIn... |
UHCHLTQBLNUYRT-LBPRGKRZSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc2ncn(c3cc(O[C@@H](C)c4ccccc4Cl)c(s3)C(=O)N)c2cc1OC
|
|
chemicalCompound:molecularF... |
C22H20ClN3O4S
|
|
chemicalCompound:moleculeId |
477501
|
|
chemicalCompound:mwFreebase |
457.93
|
|
chemicalCompound:alogp |
4.784
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
116.83
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.306
|
|
chemicalCompound:acdLogD |
2.306
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
457.93
|
|
chemicalCompound:acdMostBpk... |
3.398
|
|
chemicalCompound:chemblId |
CHEMBL521806
|
|
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:2273215,
activity:2273231,
activity:2273246,
activity:8088552,
activity:8088553,
activity:8088554,
activity:8088555,
activity:8088556,
activity:8088557,
activity:8088558,
activity:8088559,
activity:8088560,
activity:8088561,
activity:8088562,
activity:8088563,
activity:8088564,
activity:8088565,
activity:8088566,
activity:8088567,
activity:8088568,
activity:8088569,
activity:8088570,
activity:8088571,
activity:8088572,
activity:8088573,
activity:8088574,
activity:8088575,
activity:8088576,
activity:8088577,
activity:8088578,
activity:8088579,
activity:8088580,
activity:8088581,
activity:8088582,
activity:8088583,
activity:8088584,
activity:8088585,
activity:8088586,
activity:8088587,
activity:8088588,
activity:8088589,
activity:8088590,
activity:8088591,
activity:8088592,
activity:8088593,
activity:8088594,
activity:8088595,
activity:8088596,
activity:8088597,
activity:8088598,
activity:8088599,
activity:8088600,
activity:8088601,
activity:8088602,
activity:8088603,
activity:8088604,
activity:8088605,
activity:8088606,
activity:8088607,
activity:8088608,
activity:8088609,
activity:8088610,
activity:8088611,
activity:8088612,
activity:8088613,
activity:8088614,
activity:8088615
|
