|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H9BrN2OS/c15-9-3-1-8(2-4-9)11-6-17-7-13-10(11)5-12(19-13)14(16)18/h1-7H,(H2,16,18)
|
|
chemicalCompound:standardIn... |
VTQQYBGURNVVFE-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
NC(=O)c1cc2c(cncc2s1)c3ccc(Br)cc3
|
|
chemicalCompound:molecularF... |
C14H9BrN2OS
|
|
chemicalCompound:moleculeId |
1299486
|
|
chemicalCompound:mwFreebase |
333.203
|
|
chemicalCompound:alogp |
3.101
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
84.22
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.652
|
|
chemicalCompound:acdLogD |
4.652
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
333.203
|
|
chemicalCompound:acdMostBpk... |
2.82
|
|
chemicalCompound:chemblId |
CHEMBL1978195
|
|
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:9507009,
activity:9507985,
activity:9511340,
activity:9511849,
activity:9512081,
activity:9515170,
activity:9519411,
activity:9519827,
activity:9520006,
activity:9520711,
activity:9524072,
activity:9532001,
activity:9532821,
activity:9532923,
activity:9548319,
activity:9548495,
activity:9548704,
activity:9552166,
activity:9552510,
activity:9565321,
activity:9573695,
activity:9573906,
activity:9574801,
activity:9577636,
activity:9581767,
activity:9583185,
activity:9584236,
activity:9584826,
activity:9586665,
activity:9587227,
activity:9587725,
activity:9588131,
activity:9589108,
activity:9589257,
activity:9592292,
activity:9594449,
activity:9595576,
activity:9596981,
activity:9597746,
activity:9599592,
activity:9601914,
activity:9602937,
activity:9604826,
activity:9608263,
activity:9616424,
activity:9617100,
activity:9619008,
activity:9619951,
activity:9624047,
activity:9625765,
activity:9627034,
activity:9628714,
activity:9629889,
activity:9630061,
activity:9640528,
activity:9644480,
activity:9644960,
activity:9652384,
activity:9652926,
activity:9661342,
activity:9661681,
activity:9670003,
activity:9678702,
activity:9690276,
activity:9694348,
activity:9694833
|
