N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[[4-[(2-amino-3-phenylpropanoyl)amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
| Internal ID | f7e119d8-a373-482a-b40a-31ad24d385b0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[[4-[(2-amino-3-phenylpropanoyl)amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | C1CC(N(C1)C(=O)C(CNC(=O)C=CC(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)N)NC=O)C(=O)NC4CCCN5C4(C(=O)NC5=N)O |
| SMILES (Isomeric) | C1CC(N(C1)C(=O)C(CNC(=O)C=CC(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)N)NC=O)C(=O)NC4CCCN5C4(C(=O)NC5=N)O |
| InChI | InChI=1S/C36H45N9O8/c37-26(19-22-6-2-1-3-7-22)31(49)41-24(18-23-10-13-25(47)14-11-23)12-15-30(48)39-20-27(40-21-46)33(51)44-16-4-8-28(44)32(50)42-29-9-5-17-45-35(38)43-34(52)36(29,45)53/h1-3,6-7,10-15,21,24,26-29,47,53H,4-5,8-9,16-20,37H2,(H,39,48)(H,40,46)(H,41,49)(H,42,50)(H2,38,43,52) |
| InChI Key | BJQBVGSNOQNIAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H45N9O8 |
| Molecular Weight | 731.80 g/mol |
| Exact Mass | 731.33910943 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.90 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[[4-[(2-amino-3-phenylpropanoyl)amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/97793c60-85b6-11ee-9af8-3ba55330e568.jpg "2D Structure of N-(8a-hydroxy-3-imino-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)-1-[3-[[4-[(2-amino-3-phenylpropanoyl)amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6135 | 61.35% |
| Caco-2 | - | 0.8839 | 88.39% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4233 | 42.33% |
| OATP2B1 inhibitior | + | 0.5614 | 56.14% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9225 | 92.25% |
| P-glycoprotein inhibitior | + | 0.7668 | 76.68% |
| P-glycoprotein substrate | + | 0.8345 | 83.45% |
| CYP3A4 substrate | + | 0.7127 | 71.27% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | - | 0.8393 | 83.93% |
| CYP2C9 inhibition | - | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.8710 | 87.10% |
| CYP2D6 inhibition | - | 0.8371 | 83.71% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.7303 | 73.03% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6009 | 60.09% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5872 | 58.72% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6387 | 63.87% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | + | 0.8169 | 81.69% |
| Androgen receptor binding | + | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.5708 | 57.08% |
| Aromatase binding | + | 0.5610 | 56.10% |
| PPAR gamma | + | 0.7236 | 72.36% |
| Honey bee toxicity | - | 0.6961 | 69.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7967 | 79.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.77% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.68% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.22% | 96.03% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.21% | 97.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.15% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.69% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.70% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.11% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.50% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.43% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.34% | 82.69% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.74% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.40% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 89.40% | 96.01% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.77% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.65% | 93.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 88.60% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.49% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.17% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 88.01% | 98.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.81% | 97.14% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 86.86% | 83.14% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 86.58% | 93.39% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.63% | 83.82% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.59% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.03% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.91% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.39% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.16% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.67% | 90.08% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.67% | 93.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.64% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.21% | 90.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.51% | 89.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.94% | 96.85% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.91% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.04% | 96.95% |
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 | 162990158 |
| LOTUS | LTS0087529 |
| wikiData | Q104937257 |