|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H18F3N3O3S/c1-12(14-5-3-4-6-15(14)22(23,24)25)31-18-10-19(32-20(18)21(26)29)28-11-27-16-8-7-13(30-2)9-17(16)28/h3-12H,1-2H3,(H2,26,29)/t12-/m1/s1
|
|
chemicalCompound:standardIn... |
CVLJBLIMHPEZJC-GFCCVEGCSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc2ncn(c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(s3)C(=O)N)c2c1
|
|
chemicalCompound:molecularF... |
C22H18F3N3O3S
|
|
chemicalCompound:moleculeId |
477728
|
|
chemicalCompound:mwFreebase |
461.457
|
|
chemicalCompound:alogp |
5.078
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
107.6
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.18
|
|
chemicalCompound:acdLogD |
2.18
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
461.457
|
|
chemicalCompound:acdMostBpk... |
3.241
|
|
chemicalCompound:chemblId |
CHEMBL522709
|
|
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:2273217,
activity:2273233,
activity:2273248,
activity:2273261,
activity:2273907,
activity:8076025,
activity:8076026,
activity:8076027,
activity:8076028,
activity:8076029,
activity:8076030,
activity:8076031,
activity:8076032,
activity:8076033,
activity:8076034,
activity:8076035,
activity:8076036,
activity:8076037,
activity:8076038,
activity:8076039,
activity:8076040,
activity:8076041,
activity:8076042,
activity:8076043,
activity:8076044,
activity:8076045,
activity:8076046,
activity:8076047,
activity:8076048,
activity:8076049,
activity:8076050,
activity:8076051,
activity:8076052,
activity:8076053,
activity:8076054,
activity:8076055,
activity:8076056,
activity:8076057,
activity:8076058,
activity:8076059,
activity:8076060,
activity:8076061,
activity:8076062,
activity:8076063,
activity:8076064,
activity:8076065,
activity:8076066,
activity:8076067,
activity:8076068,
activity:8076069,
activity:8076070,
activity:8076071,
activity:8076072,
activity:8076073,
activity:8076074,
activity:8076075,
activity:8076076,
activity:8076077,
activity:8076078,
activity:8076079,
activity:8076080,
activity:8076081,
activity:8076082,
activity:8076083,
activity:8076084,
activity:8076085,
activity:8076086
|
