|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H16FN3O/c1-22(2)13-6-7-14-16(9-13)23-18(21)15(10-20)17(14)11-4-3-5-12(19)8-11/h3-9,17H,21H2,1-2H3
|
|
chemicalCompound:standardIn... |
HZSQCVIQVSEACA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)c1ccc2C(C(=C(N)Oc2c1)C#N)c3cccc(F)c3
|
|
chemicalCompound:molecularF... |
C18 H16 F N3 O
|
|
chemicalCompound:moleculeId |
373226
|
|
chemicalCompound:mwFreebase |
309.338
|
|
chemicalCompound:alogp |
3.229
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
62.28
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.904
|
|
chemicalCompound:acdLogD |
3.904
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
309.338
|
|
chemicalCompound:acdMostBpk... |
4.224
|
|
chemicalCompound:chemblId |
CHEMBL222409
|
|
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:1838372,
activity:1838415,
activity:1838458,
activity:1980648,
activity:3608114,
activity:3618882,
activity:3657577,
activity:3666799,
activity:3694892,
activity:3700426,
activity:3755253,
activity:3787408,
activity:3800592,
activity:3805423,
activity:3937245,
activity:3962778,
activity:4064612,
activity:4355629,
activity:4376545,
activity:4439875,
activity:4467810,
activity:4533700,
activity:4675111,
activity:4739381,
activity:4835761,
activity:4870846,
activity:4902666,
activity:4909739,
activity:4917457,
activity:4964233,
activity:4982207,
activity:5385352,
activity:5422777,
activity:5449227,
activity:5598149,
activity:5657543,
activity:5668293,
activity:5720609,
activity:5816800,
activity:5862015,
activity:5873761,
activity:5879615,
activity:6450428,
activity:6510288,
activity:6637865,
activity:6770330,
activity:6813400,
activity:6838829,
activity:7104345,
activity:7201591,
activity:7278579,
activity:7325468,
activity:7462400,
activity:9795445,
activity:10651030
|
