|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H17N3O2S2/c1-13-16-19(28-17(13)21(25)26-2)24-18(22-14-9-5-3-6-10-14)20(27-16)23-15-11-7-4-8-12-15/h3-12H,1-2H3,(H,22,24)/b23-20+
|
|
chemicalCompound:standardIn... |
MBINCLXVPMCZDM-BSYVCWPDSA-N
|
|
chemicalCompound:canonicalS... |
COC(=O)c1sc2N=C(Nc3ccccc3)\C(=N/c4ccccc4)\Sc2c1C
|
|
chemicalCompound:molecularF... |
C21H17N3O2S2
|
|
chemicalCompound:moleculeId |
1286549
|
|
chemicalCompound:mwFreebase |
407.509
|
|
chemicalCompound:alogp |
5.35
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
116.59
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.308
|
|
chemicalCompound:acdLogD |
5.308
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
407.509
|
|
chemicalCompound:acdMostBpk... |
2.314
|
|
chemicalCompound:chemblId |
CHEMBL1965258
|
|
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:8265521,
activity:8285091,
activity:8335010,
activity:8354479,
activity:8393764,
activity:8435251,
activity:8455642,
activity:8475396,
activity:8544496,
activity:8560139,
activity:8640961,
activity:8692505,
activity:8721395,
activity:8739349,
activity:8829795,
activity:8840795,
activity:8871857,
activity:8892403,
activity:8955846,
activity:9006451,
activity:9047991,
activity:9136706,
activity:9138996,
activity:9224153,
activity:9256559,
activity:9271877,
activity:9332911,
activity:9406024,
activity:9478183,
activity:9489345,
activity:9662038,
activity:9745247,
activity:9751316,
activity:9830062,
activity:9856671,
activity:9898084,
activity:9932405,
activity:9960802,
activity:10002635,
activity:10050547,
activity:10130777,
activity:10141249,
activity:10214603,
activity:10252443,
activity:10291466,
activity:10319985,
activity:10337605,
activity:10408294,
activity:10449098,
activity:10533195,
activity:10561127,
activity:10637093,
activity:10660210,
activity:10689398,
activity:10744077,
activity:10762446
|
