N-[2-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
| Internal ID | ff5fa83d-f98f-4822-9f80-64f99d2d43fa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | N-[2-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18N6O/c18-17-21-8-10(22-17)5-6-19-16(24)14-7-12-11-3-1-2-4-13(11)23-15(12)9-20-14/h1-4,7,9-10,23H,5-6,8H2,(H,19,24)(H3,18,21,22)/t10-/m0/s1 |
| InChI Key | YGFACAUGZLLRPQ-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H18N6O |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.15420922 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[2-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-5s-2-amino-45-dihydro-1h-imidazol-5-ylethyl-9h-pyrido34-bindole-3-carboxamide.jpg "2D Structure of N-[2-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9302 | 93.02% |
| Caco-2 | - | 0.8271 | 82.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.5165 | 51.65% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.5809 | 58.09% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | - | 0.6710 | 67.10% |
| P-glycoprotein substrate | + | 0.8231 | 82.31% |
| CYP3A4 substrate | + | 0.5941 | 59.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.8094 | 80.94% |
| CYP2C19 inhibition | - | 0.7765 | 77.65% |
| CYP2D6 inhibition | - | 0.6061 | 60.61% |
| CYP1A2 inhibition | - | 0.6200 | 62.00% |
| CYP2C8 inhibition | + | 0.4913 | 49.13% |
| CYP inhibitory promiscuity | - | 0.7409 | 74.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6226 | 62.26% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9970 | 99.70% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3869 | 38.69% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8815 | 88.15% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9209 | 92.09% |
| Acute Oral Toxicity (c) | III | 0.6694 | 66.94% |
| Estrogen receptor binding | + | 0.6889 | 68.89% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | + | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.5774 | 57.74% |
| Aromatase binding | + | 0.7659 | 76.59% |
| PPAR gamma | + | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8886 | 88.86% |
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 | 99.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.28% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.59% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.75% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.24% | 89.67% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.21% | 85.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.63% | 88.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.14% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.95% | 80.71% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.99% | 89.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.92% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.53% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.48% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163023276 |
| LOTUS | LTS0202427 |
| wikiData | Q105348054 |