|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H14N4O2/c1-12-6-7-13(2)16(9-12)24-18-15(10-14(11-21)19(24)25)20(26)23-8-4-3-5-17(23)22-18/h3-10H,1-2H3
|
|
chemicalCompound:standardIn... |
YGXLETRZOOBYCL-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc(C)c(c1)N2C(=O)C(=CC3=C2N=C4C=CC=CN4C3=O)C#N
|
|
chemicalCompound:molecularF... |
C20H14N4O2
|
|
chemicalCompound:moleculeId |
960518
|
|
chemicalCompound:mwFreebase |
342.351
|
|
chemicalCompound:alogp |
2.419
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
76.77
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.392
|
|
chemicalCompound:acdLogD |
3.392
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
342.351
|
|
chemicalCompound:chemblId |
CHEMBL1536634
|
|
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:3713134,
activity:3738230,
activity:4016645,
activity:4130230,
activity:4339342,
activity:4400658,
activity:4470099,
activity:4876773,
activity:5009130,
activity:5057721,
activity:5332451,
activity:5398411,
activity:6619109,
activity:6722596,
activity:6739507,
activity:6819728,
activity:7479613
|
