| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 25th, 2004 | 29 | Yes |
Popular Name: Diltiazem Diltiazem
Find On: PubMed — Wikipedia — Google
CAS Numbers: 130606-60-9 , 144604-00-2 , 33286-22-5 , 33286-22-5, 42399-41-7 [d , 33286-22-5, 42399-41-7 [diltiazem] , 33286-22-5; 42399-41-7 , 42399-41-7 , [42399-41-7]
(+)-cis-Diltiazem Hydrochloride
(+)-CIS-DILTIAZEM HYDROCHLORIDE; CPD000058375; Diltiazem hydrochloride; SAM002564204
(+)-CIS-DILTIAZEM HYDROCHLORIDE; CPD000058375; SAM002564204
(+)-cis-diltiazemhydrochloride
144604-00-2; D03830; Diltiazem malate (USAN); Tiamate (TN)
33286-22-5; Diltiazem hydrochloride; Prestwick_176
42399-41-7; D07845; Diltiazem (INN); Surazem (TN)
DILTIAZEM MALATE; ENALAPRIL MALEATE; LS-187931; TECZEM
INN); Diltiazem Hydrochloride (FDA
| 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) | 3.34 | 12.1 | -42.54 | 1 | 6 | 1 | 60 | 415.535 | 7 | ↓ |
| Hi High (pH 8-9.5) | 3.34 | 9.64 | -12.57 | 0 | 6 | 0 | 59 | 414.527 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.353 | Bitter DB |
| ALOGPS_SOLUBILITY | 1.68e-02 g/l | DrugBank-approved |
| MP | 210 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99.5% | Fluorochem |
| Purity | >98% | Fluorochem |
| Indications | antihypertensive | KeyOrganics Bioactives |
| Therapy | Ca channel blocker, coronary vasodilator | SMDC MicroSource |
| Therapy | Ca2+ channel antagonist selective for slow, or L-type, channels; stimulates 1,4-dihydropyridine binding to Ca2+ channels | SMDC Iconix |
| Target | Calcium Channel | Selleck Chemicals |
| UniProt Database Links | CNGA3_BOVIN; CNGA3_HUMAN; CNGA3_MOUSE; CNGB3_CANFA; CNGB3_HUMAN; CNGB3_MOUSE; LAA1_YEAST | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : D-4585; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: D-4585; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 54 | 0.35 | Binding ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4700 | 0.26 | Binding ≤ 10μM |
| CAC1E-1-E | Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4700 | 0.26 | Binding ≤ 10μM |
| CAC1F-1-E | Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 380 | 0.31 | Binding ≤ 10μM |
| CAC1S-1-E | Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 380 | 0.31 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4760 | 0.26 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 59 | 0.35 | Functional ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 59 | 0.35 | Functional ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 500 | 0.30 | ADME/T ≤ 10μM |
| Z50592-1-O | Oryctolagus Cuniculus (cluster #1 Of 1), Other | Other | 1000 | 0.29 | Binding ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 95 | 0.34 | Functional ≤ 10μM |
| Z50592-3-O | Oryctolagus Cuniculus (cluster #3 Of 8), Other | Other | 210 | 0.32 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 790 | 0.29 | Functional ≤ 10μM |
| Z50740-1-O | Cricetinae Gen. Sp. (cluster #1 Of 2), Other | Other | 980 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50592 | Z50592 | Oryctolagus Cuniculus | 1000 | 0.29 | Binding ≤ 1μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 16 | 0.38 | Binding ≤ 1μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 16 | 0.38 | Binding ≤ 1μM |
| CAC1F_HUMAN | O60840 | Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human | 380 | 0.31 | Binding ≤ 1μM |
| CAC1S_HUMAN | Q13698 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human | 380 | 0.31 | Binding ≤ 1μM |
| CAC1S_RAT | Q02485 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat | 16 | 0.38 | Binding ≤ 1μM |
| CAC1E_RAT | Q07652 | Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat | 200 | 0.32 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 4760 | 0.26 | Binding ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 1000 | 0.29 | Binding ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 16 | 0.38 | Binding ≤ 10μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 16 | 0.38 | Binding ≤ 10μM |
| CAC1F_HUMAN | O60840 | Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human | 380 | 0.31 | Binding ≤ 10μM |
| CAC1S_HUMAN | Q13698 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human | 380 | 0.31 | Binding ≤ 10μM |
| CAC1S_RAT | Q02485 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat | 16 | 0.38 | Binding ≤ 10μM |
| CAC1E_RAT | Q07652 | Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat | 200 | 0.32 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 110 | 0.34 | Functional ≤ 10μM |
| Z50740 | Z50740 | Cricetinae Gen. Sp. | 980 | 0.29 | Functional ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 1800 | 0.28 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 100 | 0.34 | Functional ≤ 10μM |
| CAC1C_HUMAN | Q13936 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human | 59 | 0.35 | Functional ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 100 | 0.34 | Functional ≤ 10μM |
| CAC1D_HUMAN | Q01668 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human | 59 | 0.35 | Functional ≤ 10μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 21 | 0.37 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 2200 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Aflatoxin activation and detoxification | |
| NCAM1 interactions | |
| Regulation of insulin secretion | |
| Voltage gated Potassium channels | |
| Xenobiotics |
