Caerulomycinamide
| Internal ID | 5c238bd3-76bd-403d-a00c-56279ede8158 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 4-methoxy-6-pyridin-2-ylpyridine-2-carboxamide |
| SMILES (Canonical) | COC1=CC(=NC(=C1)C(=O)N)C2=CC=CC=N2 |
| SMILES (Isomeric) | COC1=CC(=NC(=C1)C(=O)N)C2=CC=CC=N2 |
| InChI | InChI=1S/C12H11N3O2/c1-17-8-6-10(9-4-2-3-5-14-9)15-11(7-8)12(13)16/h2-7H,1H3,(H2,13,16) |
| InChI Key | GGOIWQPOOKIKRW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.23 g/mol |
| Exact Mass | 229.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 78.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:69233 |
| SCHEMBL8513634 |
| CHEMBL1823039 |
| DTXSID501275471 |
| 4-methoxy-2,2'-bipyridine-6-carboxamide |
| 4-Methoxy[2,2'-bipyridine]-6-carboxamide |
| 4-methoxy-[2,2']bipyridinyl-6-carboxylic acid amide |
| Q27137574 |
| 14761-59-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6362 | 63.62% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8661 | 86.61% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9724 | 97.24% |
| OATP1B3 inhibitior | + | 0.9584 | 95.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5871 | 58.71% |
| P-glycoprotein inhibitior | - | 0.8890 | 88.90% |
| P-glycoprotein substrate | - | 0.8435 | 84.35% |
| CYP3A4 substrate | - | 0.5961 | 59.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.6946 | 69.46% |
| CYP2C9 inhibition | - | 0.7571 | 75.71% |
| CYP2C19 inhibition | + | 0.6000 | 60.00% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | + | 0.8135 | 81.35% |
| CYP2C8 inhibition | + | 0.6416 | 64.16% |
| CYP inhibitory promiscuity | - | 0.6487 | 64.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | + | 0.6623 | 66.23% |
| Skin irritation | - | 0.8670 | 86.70% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6565 | 65.65% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5489 | 54.89% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6442 | 64.42% |
| Acute Oral Toxicity (c) | III | 0.7303 | 73.03% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.5222 | 52.22% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.8688 | 86.88% |
| PPAR gamma | - | 0.6179 | 61.79% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9452 | 94.52% |
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 | 96.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.18% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.47% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.78% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.25% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.93% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.78% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.64% | 87.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.08% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.65% | 94.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.50% | 88.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.99% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.71% | 99.15% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.28% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56679736 |
| LOTUS | LTS0138018 |
| wikiData | Q27137574 |