(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one
| Internal ID | f169e109-cae0-47fe-82f0-0dcd5f841679 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7+,9+,10-,12+,13-,16+,17-/m1/s1 |
| InChI Key | VYOQBYCIIJYKJA-HQYRTZSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22ClN9O2 |
| Molecular Weight | 419.90 g/mol |
| Exact Mass | 419.1584987 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -2.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one](https://plantaedb.com/storage/docs/compounds/2023/11/a57ef830-8376-11ee-9e08-251dcfa4499a.jpg "2D Structure of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-2,7,9-triene]-11'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | - | 0.8447 | 84.47% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4777 | 47.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8502 | 85.02% |
| P-glycoprotein inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein substrate | + | 0.7130 | 71.30% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.8184 | 81.84% |
| CYP2C19 inhibition | - | 0.7715 | 77.15% |
| CYP2D6 inhibition | - | 0.8297 | 82.97% |
| CYP1A2 inhibition | - | 0.6546 | 65.46% |
| CYP2C8 inhibition | - | 0.5783 | 57.83% |
| CYP inhibitory promiscuity | - | 0.9627 | 96.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7838 | 78.38% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9838 | 98.38% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6279 | 62.79% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6038 | 60.38% |
| Acute Oral Toxicity (c) | III | 0.5108 | 51.08% |
| Estrogen receptor binding | + | 0.6338 | 63.38% |
| Androgen receptor binding | + | 0.7536 | 75.36% |
| Thyroid receptor binding | + | 0.5809 | 58.09% |
| Glucocorticoid receptor binding | + | 0.5615 | 56.15% |
| Aromatase binding | + | 0.6936 | 69.36% |
| PPAR gamma | + | 0.6909 | 69.09% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6571 | 65.71% |
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 | 96.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.62% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.31% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.09% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.67% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.63% | 88.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.37% | 80.71% |
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 | 21606930 |
| LOTUS | LTS0126294 |
| wikiData | Q105299114 |