N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide
| Internal ID | 7d70b1db-999b-41f2-b5e5-140ddf1b0aa2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26Br2N10O2/c1-35-16(2-3-17(35)25)21(37)29-6-10-4-13-19(34-23(27)32-13)18(15-9-31-22(26)33-15)12(10)8-30-20(36)14-5-11(24)7-28-14/h2-3,5,7,9-10,12,18,28H,4,6,8H2,1H3,(H,29,37)(H,30,36)(H3,26,31,33)(H3,27,32,34) |
| InChI Key | FNIAZVGARFHKIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26Br2N10O2 |
| Molecular Weight | 634.30 g/mol |
| Exact Mass | 634.05865 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/57fd7090-8545-11ee-8612-7d814fb0f61c.jpg "2D Structure of N-[[2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.4184 | 41.84% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8232 | 82.32% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | + | 0.7176 | 71.76% |
| P-glycoprotein substrate | + | 0.8044 | 80.44% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.5105 | 51.05% |
| CYP2C9 inhibition | - | 0.6440 | 64.40% |
| CYP2C19 inhibition | - | 0.5475 | 54.75% |
| CYP2D6 inhibition | - | 0.7743 | 77.43% |
| CYP1A2 inhibition | + | 0.6219 | 62.19% |
| CYP2C8 inhibition | + | 0.6119 | 61.19% |
| CYP inhibitory promiscuity | - | 0.6102 | 61.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7888 | 78.88% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9558 | 95.58% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.6418 | 64.18% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.5799 | 57.99% |
| Aromatase binding | + | 0.6201 | 62.01% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.8323 | 83.23% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7753 | 77.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.36% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.49% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.86% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.37% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.59% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.53% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.78% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.77% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.61% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.75% | 91.03% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.29% | 85.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.01% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.93% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.37% | 97.53% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 81.74% | 90.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.52% | 99.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.38% | 89.67% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.32% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.32% | 92.94% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.25% | 96.39% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.85% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.51% | 93.10% |
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 | 73836170 |
| LOTUS | LTS0097222 |
| wikiData | Q104998307 |