| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2010 | 29 | Yes |
Popular Name: DOFETILIDE DOFETILIDE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 115256-11-6 , [115256-11-6]
1-(4-methanesulfonamidophenoxy)-2-(N-(4-methanesulfonamidophenethyl)-N-methylamine)ethane
1-(4-Methanesulphonamidophenoxy)-2-[N-(4-methanesulphonamidophenethyl)-N-methylamino]ethane
115256-11-6; C07751; Dofetilide
115256-11-6; D00647; Dofetilide (JAN/USAN/INN); Tikosyn (TN)
beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide
CPD000466333; DOFETILIDE; SAM001246621
Dofetilida [INN-Spanish];Dofetilidum [INN-Latin]
dofetilida; dofetilide; dofetilidum
Dofetilide; beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide
Methanesulfonamide, N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)
Methanesulfonamide, N-(4-(2-(methyl(2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-
N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.29 | 4.15 | -93.41 | 1 | 8 | -1 | 110 | 440.567 | 11 | ↓ |
| Hi High (pH 8-9.5) | 2.29 | 1.81 | -92.36 | 0 | 8 | -2 | 109 | 439.559 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.98e-02 g/l | DrugBank-approved |
| Patent Database Links | EP1586349; US2004072880; US2005070552; US2005234106; US2006014792; US2006199809; US2007203157; US2007207222; US2007238674; US2008138826; WO2005018635; WO2005105096; WO2006047415; WO2007103687; WO2007117621; WO2008128647 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP045723d | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| Target | Potassium Channel | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP045723d | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 9 | 0.39 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 2), Eukaryotic | Eukaryotes | 15 | 0.38 | Functional ≤ 10μM |
| Z81047-1-O | Human T-cell Line (cluster #1 Of 2), Other | Other | 1000 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 10 | 0.39 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 10 | 0.39 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 15 | 0.38 | Functional ≤ 10μM |
| Z81047 | Z81047 | Human T-cell Line | 1000 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Voltage gated Potassium channels |
