|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H20N4O3/c1-12-15(11-19)17(24)22(9-4-10-23)18(25)16(12)20-13-5-7-14(8-6-13)21(2)3/h5-8,23H,4,9-10H2,1-3H3
|
|
chemicalCompound:standardIn... |
WZQKAYDNQHZEQS-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)c1ccc(cc1)N=C2C(=C(C#N)C(=O)N(CCCO)C2=O)C
|
|
chemicalCompound:molecularF... |
C18H20N4O3
|
|
chemicalCompound:moleculeId |
725946
|
|
chemicalCompound:mwFreebase |
340.376
|
|
chemicalCompound:alogp |
1.495
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
96.99
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.351
|
|
chemicalCompound:acdLogD |
1.351
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
340.376
|
|
chemicalCompound:acdMostBpk... |
3.111
|
|
chemicalCompound:chemblId |
CHEMBL1302062
|
|
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:3632621,
activity:3658480,
activity:3672158,
activity:3687021,
activity:3780007,
activity:3800409,
activity:3863338,
activity:3907917,
activity:3949364,
activity:3955937,
activity:4014823,
activity:4036020,
activity:4077643,
activity:4145746,
activity:4282667,
activity:4297836,
activity:4330383,
activity:4380836,
activity:4404927,
activity:4413810,
activity:4415273,
activity:4437764,
activity:4463514,
activity:4511792,
activity:4517696,
activity:4524694,
activity:4564223,
activity:4607949,
activity:4624692,
activity:4721939,
activity:4747548,
activity:4820037,
activity:4853344,
activity:4867527,
activity:4868519,
activity:4892651,
activity:4921735,
activity:4938631,
activity:4941971,
activity:4984595,
activity:5681948,
activity:5760893,
activity:5844491,
activity:5860610,
activity:5954687,
activity:5966598,
activity:5975642,
activity:7146536,
activity:7400953,
activity:7454136
|
