| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 35 | Yes |
Find On: PubMed — Wikipedia — Google
CAS Numbers: 16662-46-7 , 16662-47-8 , [16662-47-8]
16662-46-7; D01969; Gallopamil hydrochloride (JAN)
16662-47-8; D08009; Gallopamil (INN)
Methoxyverapamil hydrochloride
[3-cyano-3-(3,4,5-trimethoxyphenyl)hex-6-yl]-(5,6-dimethoxyphenethyl)methylammonium chloride
| 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) | 4.54 | 12.41 | -60.9 | 1 | 7 | 1 | 74 | 485.645 | 14 | ↓ |
| Hi High (pH 8-9.5) | 4.54 | 10.11 | -16.15 | 0 | 7 | 0 | 73 | 484.637 | 14 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Indications | antiarrhythmic | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A-1-E | Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3600 | 0.22 | Binding ≤ 10μM |
| SCN2A-1-E | Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3600 | 0.22 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3600 | 0.22 | Binding ≤ 10μM |
| SCN8A-1-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3600 | 0.22 | Binding ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 6310 | 0.21 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 342 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A_HUMAN | P35498 | Sodium Channel Protein Type I Alpha Subunit, Human | 3600 | 0.22 | Binding ≤ 10μM |
| SCN2A_HUMAN | Q99250 | Sodium Channel Protein Type II Alpha Subunit, Human | 3600 | 0.22 | Binding ≤ 10μM |
| SCN3A_HUMAN | Q9NY46 | Sodium Channel Protein Type III Alpha Subunit, Human | 3600 | 0.22 | Binding ≤ 10μM |
| SCN8A_HUMAN | Q9UQD0 | Sodium Channel Protein Type VIII Alpha Subunit, Human | 3600 | 0.22 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1995.26231 | 0.23 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1950 | 0.23 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Interaction between L1 and Ankyrins |
