(2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[(E,4S)-4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
| Internal ID | 77bbf1b9-83d2-4b92-a1dd-ddc2da4845d8 |
| 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 | (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[(E,4S)-4-[[(2R)-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)N=C5N)O |
| SMILES (Isomeric) | C1C[C@H](N(C1)C(=O)[C@H](CNC(=O)/C=C/[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=CC=C3)N)NC=O)C(=O)N[C@H]4CCCN5[C@@]4(C(=O)N=C5N)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)/b15-12+/t24-,26-,27+,28+,29+,36-/m1/s1 |
| InChI Key | BJQBVGSNOQNIAB-NEVWXIMJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H45N9O8 |
| Molecular Weight | 731.80 g/mol |
| Exact Mass | 731.33910943 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -2.11 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[(E,4S)-4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(4-hydroxyphenyl)pent-2-enoyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/9a7214c0-860a-11ee-b6bb-419c0bf44332.jpg "2D Structure of (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[(E,4S)-4-[[(2R)-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 | + | 0.6363 | 63.63% |
| Caco-2 | - | 0.8835 | 88.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4151 | 41.51% |
| OATP2B1 inhibitior | + | 0.5611 | 56.11% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9156 | 91.56% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | + | 0.8320 | 83.20% |
| CYP3A4 substrate | + | 0.7256 | 72.56% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | - | 0.8284 | 82.84% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | - | 0.8601 | 86.01% |
| CYP2C8 inhibition | + | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | - | 0.9526 | 95.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5497 | 54.97% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5907 | 59.07% |
| skin sensitisation | - | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5095 | 50.95% |
| Acute Oral Toxicity (c) | III | 0.5755 | 57.55% |
| Estrogen receptor binding | + | 0.8208 | 82.08% |
| Androgen receptor binding | + | 0.7328 | 73.28% |
| Thyroid receptor binding | + | 0.6085 | 60.85% |
| Glucocorticoid receptor binding | + | 0.5784 | 57.84% |
| Aromatase binding | + | 0.5662 | 56.62% |
| PPAR gamma | + | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.6998 | 69.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7953 | 79.53% |
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 | 99.61% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.59% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.42% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.92% | 97.93% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.71% | 96.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.57% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.90% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.79% | 82.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.95% | 98.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.44% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.25% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.15% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.43% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.42% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.54% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.37% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.86% | 95.89% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 84.79% | 93.39% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.58% | 93.10% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.35% | 98.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.81% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.97% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.18% | 94.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.48% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.61% | 89.63% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.55% | 83.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.48% | 90.17% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.28% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.20% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10532983 |
| LOTUS | LTS0031903 |
| wikiData | Q104937256 |