(1'R,4S,5R,5'S,14'R,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one
| Internal ID | 73a391e8-830f-41bc-9134-331d46536481 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1'R,4S,5R,5'S,14'R,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20Br2ClN9O2/c18-6-5-7(24-11(6)19)12(30)29-2-4-3(1-21)9(20)16(13(31)26-15(23)27-16)8(4)17(29)10(5)25-14(22)28-17/h3-4,8-10,13,24,31H,1-2,21H2,(H3,22,25,28)(H3,23,26,27)/t3-,4+,8+,9+,10+,13+,16+,17-/m1/s1 |
| InChI Key | NESAUEBZIXIZGX-AZUBWKKGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20Br2ClN9O2 |
| Molecular Weight | 577.70 g/mol |
| Exact Mass | 576.97747 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.93 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1'R,4S,5R,5'S,14'R,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one](https://plantaedb.com/storage/docs/compounds/2023/11/e833de80-861d-11ee-881d-435238079ee2.jpg "2D Structure of (1'R,4S,5R,5'S,14'R,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-11'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9458 | 94.58% |
| Caco-2 | - | 0.8240 | 82.40% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4785 | 47.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5223 | 52.23% |
| P-glycoprotein inhibitior | - | 0.5811 | 58.11% |
| P-glycoprotein substrate | + | 0.6608 | 66.08% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | - | 0.7488 | 74.88% |
| CYP2D6 inhibition | - | 0.8202 | 82.02% |
| CYP1A2 inhibition | - | 0.6556 | 65.56% |
| CYP2C8 inhibition | - | 0.5975 | 59.75% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8061 | 80.61% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9598 | 95.98% |
| Skin irritation | - | 0.7474 | 74.74% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4140 | 41.40% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8064 | 80.64% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | III | 0.5079 | 50.79% |
| Estrogen receptor binding | + | 0.6745 | 67.45% |
| Androgen receptor binding | + | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.6418 | 64.18% |
| Glucocorticoid receptor binding | + | 0.6504 | 65.04% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.7555 | 75.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5940 | 59.40% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.48% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.65% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.86% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.87% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.50% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.57% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.45% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.36% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.60% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.39% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.65% | 94.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.12% | 94.78% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.75% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.01% | 98.33% |
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 | 162907126 |
| LOTUS | LTS0179119 |
| wikiData | Q105178139 |