|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H
|
|
chemicalCompound:standardIn... |
ZAHQPTJLOCWVPG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
|
|
chemicalCompound:molecularF... |
C22H30Cl2N4O6
|
|
chemicalCompound:moleculeId |
840903
|
|
chemicalCompound:mwFreebase |
444.481
|
|
chemicalCompound:alogp |
0.068
|
|
chemicalCompound:hba |
10
|
|
chemicalCompound:hbd |
8
|
|
chemicalCompound:psa |
163.18
|
|
chemicalCompound:rtb |
12
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.078
|
|
chemicalCompound:acdLogP |
1.548
|
|
chemicalCompound:acdLogD |
-1.58
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
517.403
|
|
chemicalCompound:acdMostBpk... |
9.272
|
|
chemicalCompound:chemblId |
CHEMBL1417019
|
|
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 |
MITOXANTRONE DIHYDROCHLORIDE
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:activity |
activity:3618444,
activity:3630831,
activity:3636063,
activity:3644359,
activity:3672106,
activity:3692889,
activity:3693038,
activity:3694396,
activity:3696249,
activity:3705995,
activity:3721876,
activity:3777423,
activity:3778158,
activity:3781840,
activity:3799015,
activity:3862960,
activity:3889822,
activity:3897287,
activity:3926984,
activity:3930696,
activity:3941330,
activity:3948607,
activity:3953334,
activity:3955662,
activity:3967843,
activity:3989142,
activity:4034007,
activity:4040367,
activity:4069555,
activity:4073171,
activity:4141887,
activity:4279589,
activity:4342729,
activity:4358588,
activity:4403339,
activity:4408219,
activity:4413703,
activity:4450847,
activity:4460033,
activity:4507529,
activity:4510829,
activity:4524613,
activity:4536099,
activity:4538948,
activity:4562283,
activity:4578938,
activity:4607063,
activity:4701603,
activity:4715445,
activity:4717348,
activity:4719340,
activity:4719489,
activity:4727393,
activity:4743722,
activity:4749954,
activity:4802090,
activity:4819902,
activity:4830106,
activity:4840354,
activity:4866608,
activity:4917948,
activity:4932948,
activity:4937751
|
