|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H10ClN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
|
|
chemicalCompound:standardIn... |
UCEGDYDPOSBUTP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccc(Cl)cc3
|
|
chemicalCompound:molecularF... |
C13H10ClN5O2
|
|
chemicalCompound:moleculeId |
757946
|
|
chemicalCompound:mwFreebase |
303.704
|
|
chemicalCompound:alogp |
1.895
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
77.7
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
1.425
|
|
chemicalCompound:acdLogD |
1.425
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
303.704
|
|
chemicalCompound:chemblId |
CHEMBL1334062
|
|
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:3628519,
activity:3630273,
activity:3656490,
activity:3657727,
activity:3668051,
activity:3675674,
activity:3695839,
activity:3698342,
activity:3699874,
activity:3732933,
activity:3735972,
activity:3755307,
activity:3786279,
activity:3798648,
activity:3807452,
activity:3830841,
activity:3872680,
activity:3904296,
activity:3919585,
activity:3942582,
activity:3994318,
activity:3995442,
activity:4053903,
activity:4079661,
activity:4083733,
activity:4193712,
activity:4277698,
activity:4278332,
activity:4287267,
activity:4300480,
activity:4333664,
activity:4357425,
activity:4364134,
activity:4420663,
activity:4441987,
activity:4530781,
activity:4535247,
activity:4541206,
activity:4583209,
activity:4587418,
activity:4591314,
activity:4615552,
activity:4681941,
activity:4693098,
activity:4713870,
activity:4715515,
activity:4729913,
activity:4789254,
activity:4832422,
activity:4896515,
activity:4900179,
activity:4905592,
activity:4933417,
activity:4945935,
activity:4964375,
activity:4967928,
activity:4982349,
activity:4990353,
activity:5020930,
activity:5022472,
activity:5055950,
activity:5076289,
activity:5406332,
activity:5413959,
activity:5422438,
activity:5570649,
activity:5614971,
activity:5652647
|
