2,3'-Diamino-15'-(aminomethyl)-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 | 46d2e642-d1e0-49be-8275-a2aa65898841 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 2,3'-diamino-15'-(aminomethyl)-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/C17H22ClN9O2/c18-10-6(3-19)7-4-27-12(28)8-5(1-2-22-8)11-17(27,26-14(20)23-11)9(7)16(10)13(29)24-15(21)25-16/h1-2,6-7,9-11,13,22,29H,3-4,19H2,(H3,20,23,26)(H3,21,24,25) |
| InChI Key | YQOJFYVIAPVKMS-UHFFFAOYSA-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) | 183.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -2.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,3'-Diamino-15'-(aminomethyl)-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/eca12960-84e8-11ee-923a-7bf348b12bfe.jpg "2D Structure of 2,3'-Diamino-15'-(aminomethyl)-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 | + | 0.9369 | 93.69% |
| Caco-2 | - | 0.8332 | 83.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4610 | 46.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein inhibitior | - | 0.6839 | 68.39% |
| P-glycoprotein substrate | + | 0.6888 | 68.88% |
| CYP3A4 substrate | + | 0.6315 | 63.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8083 | 80.83% |
| CYP3A4 inhibition | - | 0.9182 | 91.82% |
| CYP2C9 inhibition | - | 0.8046 | 80.46% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.8149 | 81.49% |
| CYP1A2 inhibition | - | 0.6885 | 68.85% |
| CYP2C8 inhibition | - | 0.6348 | 63.48% |
| CYP inhibitory promiscuity | - | 0.9653 | 96.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6070 | 60.70% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5377 | 53.77% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.6756 | 67.56% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.6205 | 62.05% |
| Aromatase binding | + | 0.6636 | 66.36% |
| PPAR gamma | + | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.7898 | 78.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5047 | 50.47% |
| Fish aquatic toxicity | - | 0.6333 | 63.33% |
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 | 98.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.59% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.09% | 98.95% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.09% | 80.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.77% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.86% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.76% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.50% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.14% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.17% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.17% | 93.99% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.09% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.54% | 96.90% |
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 | 21093275 |
| LOTUS | LTS0034745 |
| wikiData | Q105352391 |