|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
|
|
chemicalCompound:standardIn... |
CFSOJZTUTOQNIA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
|
|
chemicalCompound:molecularF... |
C15H14N6O3
|
|
chemicalCompound:moleculeId |
729
|
|
chemicalCompound:mwFreebase |
326.31
|
|
chemicalCompound:alogp |
2.068
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
114.18
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.594
|
|
chemicalCompound:acdLogD |
2.594
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
326.31
|
|
chemicalCompound:acdMostBpk... |
0.809
|
|
chemicalCompound:chemblId |
CHEMBL6597
|
|
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:prefName |
Ro-154513
|
|
chemicalCompound:activity |
activity:43779,
activity:43780,
activity:43781,
activity:43782,
activity:43783,
activity:43784,
activity:174249,
activity:174250,
activity:228238,
activity:228239,
activity:228240,
activity:229444,
activity:229445,
activity:229446,
activity:229447,
activity:385585,
activity:385586,
activity:493606,
activity:493607,
activity:493608,
activity:493609,
activity:493610,
activity:493611,
activity:600725,
activity:600726,
activity:600727,
activity:600728,
activity:600729,
activity:600730,
activity:697518,
activity:697519,
activity:697520,
activity:1054522,
activity:1054523,
activity:1231194,
activity:1231195,
activity:1231196,
activity:1231197,
activity:1231198,
activity:1231199,
activity:2185149,
activity:2185150,
activity:2185154,
activity:2185155,
activity:2185160,
activity:2185161,
activity:2185165,
activity:2185169,
activity:2185170,
activity:2401385,
activity:2401386,
activity:2401387,
activity:2401388,
activity:2401389,
activity:2401390,
activity:4184444,
activity:4469919,
activity:4840424
|
