|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H14Cl2N4/c22-16-5-6-17(20(23)9-16)21(27-8-7-25-13-27)19-12-26-11-18(19)15-3-1-14(10-24)2-4-15/h1-9,11-13,21,26H
|
|
chemicalCompound:standardIn... |
UEQSTADAVQNNDM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc(C(c2c[nH]cc2c3ccc(cc3)C#N)n4ccnc4)c(Cl)c1
|
|
chemicalCompound:molecularF... |
C21 H14 Cl2 N4
|
|
chemicalCompound:moleculeId |
148823
|
|
chemicalCompound:mwFreebase |
393.269
|
|
chemicalCompound:alogp |
4.938
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
57.4
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.845
|
|
chemicalCompound:acdLogD |
5.818
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
393.269
|
|
chemicalCompound:acdMostBpk... |
6.175
|
|
chemicalCompound:chemblId |
CHEMBL90796
|
|
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:74853,
activity:74854,
activity:74855,
activity:74856,
activity:74857,
activity:74858,
activity:74859,
activity:74860,
activity:74861,
activity:74862,
activity:74863,
activity:74864,
activity:74865,
activity:74866,
activity:74867,
activity:74868,
activity:74869,
activity:74870,
activity:74871,
activity:74872,
activity:74873,
activity:1493736
|
