|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
|
|
chemicalCompound:standardIn... |
JUQPZRLQQYSMEQ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3
|
|
chemicalCompound:molecularF... |
C19H18ClN3
|
|
chemicalCompound:moleculeId |
1033343
|
|
chemicalCompound:mwFreebase |
287.358
|
|
chemicalCompound:alogp |
2.798
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
75.89
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.642
|
|
chemicalCompound:acdLogD |
-0.798
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
323.819
|
|
chemicalCompound:acdMostBpk... |
7.025
|
|
chemicalCompound:chemblId |
CHEMBL1609459
|
|
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:3607858,
activity:3657976,
activity:3690861,
activity:3698400,
activity:3769474,
activity:3773512,
activity:3774745,
activity:3777889,
activity:3778857,
activity:3865786,
activity:3894555,
activity:3902785,
activity:3903962,
activity:3911614,
activity:3919662,
activity:3941965,
activity:3942308,
activity:3951296,
activity:4057160,
activity:4078753,
activity:4093617,
activity:4106333,
activity:4137628,
activity:4291413,
activity:4370536,
activity:4544738,
activity:4670731,
activity:4710896,
activity:4714037,
activity:4723440,
activity:4749326,
activity:4756168,
activity:4783621,
activity:4868851,
activity:4872817,
activity:4873245,
activity:4896368,
activity:4901560,
activity:4902037,
activity:4976449,
activity:4980605,
activity:5010022,
activity:5019558,
activity:5022693,
activity:5068960,
activity:5078228,
activity:5078393,
activity:5344831,
activity:5859224,
activity:5978157,
activity:6325724,
activity:6325725,
activity:6447092,
activity:6469920,
activity:6754201,
activity:7012597,
activity:7015097,
activity:7026162,
activity:7050761,
activity:7052295,
activity:7062905,
activity:7464379,
activity:8259780,
activity:8260938,
activity:8315302,
activity:8322743
|
