5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride
| Internal ID | b189a698-178f-42eb-9b9f-23021de67ebc |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines > Dihydropyridinecarboxylic acids and derivatives |
| IUPAC Name | 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride |
| SMILES (Canonical) | [H+].CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.[Cl-] |
| SMILES (Isomeric) | [H+].CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.[Cl-] |
| InChI | InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H |
| InChI Key | AIKVCUNQWYTVTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30ClN3O6 |
| Molecular Weight | 516.00 g/mol |
| Exact Mass | 515.1823134 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| AKOS015896566 |
![2D Structure of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride](https://plantaedb.com/storage/docs/compounds/2023/07/2b33d570-265e-11ee-8cb8-2d0e660f9c56.jpg "2D Structure of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9227 | 92.27% |
| Caco-2 | - | 0.6122 | 61.22% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7565 | 75.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.8897 | 88.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9941 | 99.41% |
| P-glycoprotein inhibitior | + | 0.9305 | 93.05% |
| P-glycoprotein substrate | + | 0.7612 | 76.12% |
| CYP3A4 substrate | + | 0.7821 | 78.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | + | 0.8464 | 84.64% |
| CYP2C9 inhibition | + | 0.8219 | 82.19% |
| CYP2C19 inhibition | + | 0.8688 | 86.88% |
| CYP2D6 inhibition | + | 0.7849 | 78.49% |
| CYP1A2 inhibition | + | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.9838 | 98.38% |
| CYP inhibitory promiscuity | + | 0.8669 | 86.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.7879 | 78.79% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7259 | 72.59% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8366 | 83.66% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.9482 | 94.82% |
| Acute Oral Toxicity (c) | III | 0.4655 | 46.55% |
| Estrogen receptor binding | + | 0.6474 | 64.74% |
| Androgen receptor binding | + | 0.8165 | 81.65% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.8198 | 81.98% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8185 | 81.85% |
| Honey bee toxicity | - | 0.8590 | 85.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.67% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 95.55% | 86.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.64% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.77% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.36% | 90.20% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.55% | 93.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.96% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 87.18% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.18% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 84.53% | 95.55% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.49% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.67% | 93.03% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 82.06% | 95.48% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.10% | 95.56% |
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| PubChem | 49853450 |
| NPASS | NPC63370 |
| ChEMBL | CHEMBL1200326 |