| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 10th, 2008 | 35 | No |
Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 54527-84-3 , 54527-84-3, 55985-32-5 , 54527-84-3, 55985-32-5 [nicardipine] , 55985-32-5 , [54527-84-3] , [55985-32-5]
54527-84-3; Cardene (TN); D00617; Nicardipine hydrochloride (JP16/USAN)
54527-84-3; CPD001456372; Cardene; SAM002564254
54527-84-3; Nicardipine hydrochloride; Prestwick_590
55985-32-5; C07264; Nicardipine
55985-32-5; Cardene (TN); D08270; Nicardipine (INN)
CPD001456372; Cardene; SAM002564254
INN); Nicardipine Hydrochloride (FDA
Nicardipino [INN-Spanish];Nicardipinum [INN-Latin]
| 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) | 5.00 | 15.39 | -55.91 | 2 | 9 | 1 | 115 | 480.541 | 11 | ↓ |
| Hi High (pH 8-9.5) | 5.00 | 13.13 | -16.47 | 1 | 9 | 0 | 114 | 479.533 | 11 | ↓ |
| Mid Mid (pH 6-8) | 4.25 | 11.42 | -38.29 | 0 | 9 | -1 | 120 | 478.525 | 10 | ↓ |
| Mid Mid (pH 6-8) | 4.25 | 12.06 | -32.95 | 0 | 9 | -1 | 120 | 478.525 | 10 | ↓ |
| Mid Mid (pH 6-8) | 4.25 | 12.01 | -37.46 | 0 | 9 | -1 | 120 | 478.525 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.47e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Indications | Antihypertensive | KeyOrganics Bioactives |
| Target | Calcium Channel | Selleck Chemicals |
| Therapy | L-type Ca2+ channel antagonist; antihypertensive | SMDC Iconix |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : N-3480; NCC_SUPPLIER_SAMPLE_COMMENTS : YELLOW POWDER; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: N-3480; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: YELLOW POWDER | NIH Clinical Collection via PubChem |
| therap | vasodilator | MicroSource Spectrum |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA3R-1-E | Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 3250 | 0.22 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1400 | 0.23 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1400 | 0.23 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1400 | 0.23 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7 | 0.33 | Binding ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7 | 0.33 | Binding ≤ 10μM |
| CTRA-1-E | Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3 | 0.34 | Binding ≤ 10μM |
| MDHM-1-E | Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic | Eukaryotes | 49 | 0.29 | Binding ≤ 10μM |
| S29A1-1-E | Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5360 | 0.21 | Binding ≤ 10μM |
| CAC1C-1-E | Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.34 | Functional ≤ 10μM |
| CAC1D-1-E | Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.34 | Functional ≤ 10μM |
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 950 | 0.24 | Functional ≤ 10μM |
| MDR3-1-E | P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2500 | 0.22 | Functional ≤ 10μM |
| TRPA1-4-E | Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 500 | 0.25 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 280 | 0.26 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 420 | 0.26 | ADME/T ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 3600 | 0.22 | Binding ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 5), Other | Other | 0 | 0.00 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1995 | 0.23 | Functional ≤ 10μM |
| Z50590-1-O | Sus Scrofa (cluster #1 Of 1), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 1400 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CTRA_BOVIN | P00766 | Alpha-chymotrypsin, Bovin | 2 | 0.35 | Binding ≤ 1μM |
| MDHM_PIG | P00346 | Malate Dehydrogenase Mitochondrial, Pig | 49 | 0.29 | Binding ≤ 1μM |
| Z50597 | Z50597 | Rattus Norvegicus | 0.1 | 0.40 | Binding ≤ 1μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 0.499 | 0.37 | Binding ≤ 1μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 0.499 | 0.37 | Binding ≤ 1μM |
| AA3R_HUMAN | P33765 | Adenosine A3 Receptor, Human | 3250 | 0.22 | Binding ≤ 10μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 3600 | 0.22 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 1400 | 0.23 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 1400 | 0.23 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 1400 | 0.23 | Binding ≤ 10μM |
| CTRA_BOVIN | P00766 | Alpha-chymotrypsin, Bovin | 2 | 0.35 | Binding ≤ 10μM |
| S29A1_RAT | O54698 | Equilibrative Nucleoside Transporter 1, Rat | 5360 | 0.21 | Binding ≤ 10μM |
| MDHM_PIG | P00346 | Malate Dehydrogenase Mitochondrial, Pig | 49 | 0.29 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 0.1 | 0.40 | Binding ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 0.499 | 0.37 | Binding ≤ 10μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 0.499 | 0.37 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 2300 | 0.23 | Functional ≤ 10μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 8000 | 0.20 | Functional ≤ 10μM |
| MDR3_MOUSE | P21447 | P-glycoprotein 3, Mouse | 2500 | 0.22 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1000 | 0.24 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1400 | 0.23 | Functional ≤ 10μM |
| Z50590 | Z50590 | Sus Scrofa | 0.3 | 0.38 | Functional ≤ 10μM |
| TRPA1_MOUSE | Q8BLA8 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse | 500 | 0.25 | Functional ≤ 10μM |
| CAC1C_RAT | P22002 | Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat | 2.66 | 0.34 | Functional ≤ 10μM |
| CAC1D_RAT | P27732 | Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat | 2.66 | 0.34 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 280 | 0.26 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 420 | 0.26 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Adenosine P1 receptors | |
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| G alpha (i) signalling events | |
| G alpha (z) signalling events | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Transport of nucleosides and free purine and pyrimidine bases across the plasma | |
| TRP channels | |
| Xenobiotics |
