|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16N4O2/c19-12-13(18-20-15-3-1-2-4-16(15)21-18)11-14-5-6-17(24-14)22-7-9-23-10-8-22/h1-6,11H,7-10H2,(H,20,21)/b13-11-
|
|
chemicalCompound:standardIn... |
NLTIXGLRVWLYBW-QBFSEMIESA-N
|
|
chemicalCompound:canonicalS... |
N#C\C(=C\c1oc(cc1)N2CCOCC2)\c3nc4ccccc4[nH]3
|
|
chemicalCompound:molecularF... |
C18H16N4O2
|
|
chemicalCompound:moleculeId |
733359
|
|
chemicalCompound:mwFreebase |
320.345
|
|
chemicalCompound:alogp |
2.947
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
78.08
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
10.469
|
|
chemicalCompound:acdLogP |
1.634
|
|
chemicalCompound:acdLogD |
1.633
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
320.345
|
|
chemicalCompound:acdMostBpk... |
4.198
|
|
chemicalCompound:chemblId |
CHEMBL1309475
|
|
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:3606065,
activity:3610858,
activity:3616555,
activity:3665469,
activity:3697545,
activity:3743342,
activity:3784148,
activity:3841778,
activity:3850776,
activity:3882234,
activity:3960569,
activity:4015952,
activity:4068035,
activity:4112949,
activity:4259788,
activity:4313753,
activity:4346241,
activity:4375596,
activity:4500131,
activity:4582436,
activity:4598174,
activity:4682653,
activity:4713033,
activity:4717604,
activity:4848903,
activity:4862915,
activity:4866194,
activity:4883929,
activity:4901341,
activity:4941834,
activity:5063708,
activity:5359660,
activity:5407171,
activity:5500934,
activity:5512952,
activity:5518183,
activity:5535912,
activity:5565236,
activity:5654278,
activity:5655770,
activity:5687117,
activity:5785008,
activity:5799592,
activity:5878984,
activity:5963674,
activity:6452011,
activity:6534844,
activity:6721422,
activity:6872245,
activity:6962943,
activity:7103084,
activity:7237588,
activity:7307081,
activity:7354102,
activity:7427424,
activity:7543321,
activity:9833423,
activity:10590026
|
