7-imino-11H-pyrido[1,2-b][2,7]naphthyridin-6-one
| Internal ID | ffbe190a-0c32-4b4e-855b-e0a23b99484e |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | 7-imino-11H-pyrido[1,2-b][2,7]naphthyridin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H9N3O/c13-10-2-4-15-7-9-6-14-3-1-8(9)5-11(15)12(10)16/h1-6,13H,7H2 |
| InChI Key | DDWMFMQUKUTZLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H9N3O |
| Molecular Weight | 211.22 g/mol |
| Exact Mass | 211.074561919 g/mol |
| Topological Polar Surface Area (TPSA) | 57.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7-imino-11H-pyrido[1,2-b][2,7]naphthyridin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-imino-11h-pyrido12-b27naphthyridin-6-one.jpg "2D Structure of 7-imino-11H-pyrido[1,2-b][2,7]naphthyridin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.7810 | 78.10% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6407 | 64.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9625 | 96.25% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6817 | 68.17% |
| BSEP inhibitior | + | 0.6358 | 63.58% |
| P-glycoprotein inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein substrate | - | 0.7695 | 76.95% |
| CYP3A4 substrate | - | 0.5680 | 56.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7853 | 78.53% |
| CYP3A4 inhibition | - | 0.8629 | 86.29% |
| CYP2C9 inhibition | - | 0.7956 | 79.56% |
| CYP2C19 inhibition | - | 0.6432 | 64.32% |
| CYP2D6 inhibition | - | 0.7704 | 77.04% |
| CYP1A2 inhibition | + | 0.7041 | 70.41% |
| CYP2C8 inhibition | - | 0.7402 | 74.02% |
| CYP inhibitory promiscuity | + | 0.9321 | 93.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6334 | 63.34% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.6559 | 65.59% |
| Skin irritation | - | 0.6859 | 68.59% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4169 | 41.69% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7606 | 76.06% |
| skin sensitisation | - | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4936 | 49.36% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.7466 | 74.66% |
| Androgen receptor binding | - | 0.6939 | 69.39% |
| Thyroid receptor binding | + | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.6581 | 65.81% |
| Aromatase binding | + | 0.9065 | 90.65% |
| PPAR gamma | + | 0.5591 | 55.91% |
| Honey bee toxicity | - | 0.8817 | 88.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4818 | 48.18% |
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 |
|---|---|---|---|---|
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 96.36% | 91.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.47% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.00% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.73% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 88.74% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.21% | 85.30% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.55% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.88% | 96.67% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.68% | 91.23% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.44% | 95.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.04% | 80.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.15% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.09% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162858185 |
| LOTUS | LTS0179623 |
| wikiData | Q104976985 |