4,5-dibromo-N-[[(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide
| Internal ID | d599ff15-1ff0-422c-88aa-684e2c362998 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 4,5-dibromo-N-[[(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1C2C(C(C3(C2C45N1C(=O)C6=C(C4NC(=N5)N)C(=C(N6)Br)Br)C(N=C(N3)N)O)Cl)CNC(=O)C7=CC(=C(N7)Br)Br |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@@]3([C@H]2[C@@]45N1C(=O)C6=C([C@@H]4NC(=N5)N)C(=C(N6)Br)Br)[C@@H](N=C(N3)N)O)Cl)CNC(=O)C7=CC(=C(N7)Br)Br |
| InChI | InChI=1S/C22H21Br4ClN10O3/c23-6-1-7(31-14(6)25)16(38)30-2-4-5-3-37-17(39)10-8(9(24)15(26)32-10)13-22(37,36-19(28)33-13)11(5)21(12(4)27)18(40)34-20(29)35-21/h1,4-5,11-13,18,31-32,40H,2-3H2,(H,30,38)(H3,28,33,36)(H3,29,34,35)/t4-,5-,11+,12+,13+,18+,21+,22-/m1/s1 |
| InChI Key | LGZDEGUJXJWYMR-YPWGURIPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21Br4ClN10O3 |
| Molecular Weight | 828.50 g/mol |
| Exact Mass | 827.81791 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4,5-dibromo-N-[[(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/ae257f00-83ae-11ee-bb06-3102cbcf2b4c.jpg "2D Structure of 4,5-dibromo-N-[[(1'R,4S,5R,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8568 | 85.68% |
| Caco-2 | - | 0.8393 | 83.93% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4397 | 43.97% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.6609 | 66.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7689 | 76.89% |
| P-glycoprotein inhibitior | + | 0.6226 | 62.26% |
| P-glycoprotein substrate | + | 0.8039 | 80.39% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.9097 | 90.97% |
| CYP2C9 inhibition | - | 0.7891 | 78.91% |
| CYP2C19 inhibition | - | 0.7492 | 74.92% |
| CYP2D6 inhibition | - | 0.8481 | 84.81% |
| CYP1A2 inhibition | - | 0.6883 | 68.83% |
| CYP2C8 inhibition | + | 0.6635 | 66.35% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7561 | 75.61% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | - | 0.7551 | 75.51% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | + | 0.5766 | 57.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6885 | 68.85% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8188 | 81.88% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8225 | 82.25% |
| Acute Oral Toxicity (c) | III | 0.5393 | 53.93% |
| Estrogen receptor binding | + | 0.6809 | 68.09% |
| Androgen receptor binding | + | 0.7739 | 77.39% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.5556 | 55.56% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | + | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.7157 | 71.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6993 | 69.93% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.99% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.58% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.34% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.89% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.21% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.91% | 88.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.59% | 80.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.76% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.13% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.16% | 96.90% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.84% | 97.31% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.80% | 94.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL2326 | P43166 | Carbonic anhydrase VII | 84.96% | 97.39% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.71% | 94.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.80% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.05% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.62% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.62% | 81.11% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 81.91% | 97.03% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.16% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.79% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16122499 |
| LOTUS | LTS0218318 |
| wikiData | Q105151642 |