|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H20N4O2/c1-14-9-11-15(12-10-14)18(27)17-13-24-20-21(28)26(16-7-5-4-6-8-16)25(3)22(20,2)19(17)23/h4-13,23H,1-3H3
|
|
chemicalCompound:standardIn... |
CCYWDLDLIDRBRA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1N(C(=O)C2=NC=C(C(=O)c3ccc(C)cc3)C(=N)C12C)c4ccccc4
|
|
chemicalCompound:molecularF... |
C22H20N4O2
|
|
chemicalCompound:moleculeId |
1307901
|
|
chemicalCompound:mwFreebase |
372.42
|
|
chemicalCompound:alogp |
2.675
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
76.83
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.556
|
|
chemicalCompound:acdLogD |
2.555
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
372.42
|
|
chemicalCompound:acdMostBpk... |
4.972
|
|
chemicalCompound:chemblId |
CHEMBL1986610
|
|
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:8231912,
activity:8287770,
activity:8300721,
activity:8352950,
activity:8386812,
activity:8407130,
activity:8468869,
activity:8493041,
activity:8558248,
activity:8578065,
activity:8582980,
activity:8664296,
activity:8710134,
activity:8754602,
activity:8757172,
activity:8843289,
activity:8889756,
activity:8910327,
activity:8953436,
activity:9057171,
activity:9083736,
activity:9152325,
activity:9170357,
activity:9274207,
activity:9289393,
activity:9342832,
activity:9346254,
activity:9423679,
activity:9495593,
activity:9502626,
activity:9509461,
activity:9674795,
activity:9758639,
activity:9768942,
activity:9779062,
activity:9845312,
activity:9874300,
activity:9945893,
activity:10015774,
activity:10027116,
activity:10067694,
activity:10154731,
activity:10199601,
activity:10232217,
activity:10263515,
activity:10308813,
activity:10351011,
activity:10425457,
activity:10476432,
activity:10578271,
activity:10673327,
activity:10706953,
activity:10779938
|
