| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 28 | No |
(+-)-Isobutyl methyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
63675-72-9; C07699; Nisoldipine
63675-72-9; D00618; Nisoldipine (JAN/USAN/INN); Sular (TN)
CPD000466370; NISOLDIPINE; SAM001246719
Isobutyl 1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)-3-pyridincarboxylat
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Nisoldipin;Nisoldipino [INN-Spanish];Nisoldipinum [INN-Latin]
Nisoldipine [USAN:BAN:INN:JAN]
Nisoldipinum [INN-Latin];Nisoldipino [INN-Spanish];Nisoldipin
| 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) | 4.19 | 11.49 | -19.56 | 1 | 8 | 0 | 110 | 388.42 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Coronary vasodilator | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 5.77e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | APIChem |
| Indications | antihypertensive | KeyOrganics Bioactives |
| biological_use | Antihypertensive agent | IBScreen Bioactives |
| mechanism | By deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum | IBScreen Bioactives |
| Target | Calcium Channel | Selleck Chemicals |
| mechanism | Calcium channel antagonist | IBScreen Bioactives IBScreen Bioactives |
| mechanism | causing dilation of the coronary and systemic arteries, increased oxygen delivery to the myocardial tissue, | IBScreen Bioactives |
| biological_use | Coronary vasodilator | IBScreen Bioactives IBScreen Bioactives |
| mechanism | decreased total peripheral resistance, decreased systemic blood pressure, and decreased afterload | IBScreen Bioactives |
| mechanism | inhibits the influx of extracellular calcium across the myocardial and vascular smooth muscle cell membranes. | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP03410n | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP03410n | NIH Clinical Collection via PubChem |
| mechanism | The decrease in intracellular calcium inhibits the contractile processes of the myocardial smooth muscle cells, | IBScreen Bioactives |
| Therapy | vasodilator (coronary) | SMDC Iconix |
| 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 | 0 | 0.00 | Binding ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| CAC1F-1-E | Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| CAC1S-1-E | Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 1), Other | Other | 18 | 0.39 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAC1C_HUMAN | Q13936 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| CAC1D_HUMAN | Q01668 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| CAC1F_HUMAN | O60840 | Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| CAC1S_HUMAN | Q13698 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| CAC1C_HUMAN | Q13936 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| CAC1D_HUMAN | Q01668 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| CAC1F_HUMAN | O60840 | Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| CAC1S_HUMAN | Q13698 | Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 0.22 | 0.48 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 18 | 0.39 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline,noradrenaline inhibits insulin secretion | |
| NCAM1 interactions | |
| Regulation of insulin secretion |
