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-3,7,9-triene]-11'-one
| Internal ID | 4d381ca7-f571-4c2c-a3d4-637954269f3e |
| 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'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-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) |
| InChI Key | VYOQBYCIIJYKJA-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) | 172.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -2.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| 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'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one](https://plantaedb.com/storage/docs/compounds/2023/11/52dc1320-808b-11ee-a1f5-650703f67b24.jpg "2D Structure of 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-3,7,9-triene]-11'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9369 | 93.69% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4610 | 46.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8530 | 85.30% |
| P-glycoprotein inhibitior | - | 0.6986 | 69.86% |
| P-glycoprotein substrate | + | 0.6969 | 69.69% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| 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 | - | 0.6973 | 69.73% |
| 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 | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5807 | 58.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6026 | 60.26% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.6537 | 65.37% |
| Androgen receptor binding | + | 0.7494 | 74.94% |
| Thyroid receptor binding | + | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | + | 0.5564 | 55.64% |
| Aromatase binding | + | 0.6662 | 66.62% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.7861 | 78.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5647 | 56.47% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.19% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.66% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.82% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.24% | 80.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.22% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75093566 |
| LOTUS | LTS0025495 |
| wikiData | Q105299115 |