Ammosamide 272
| Internal ID | aa9111ab-3da9-440c-9c79-4706b996a0bb |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives |
| IUPAC Name | methyl 9,11-diamino-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N4O3/c1-17-11-7(15)4-6(14)10-9(11)5(12(17)18)3-8(16-10)13(19)20-2/h3-4H,14-15H2,1-2H3 |
| InChI Key | LBJXTHMUZLBEBR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H12N4O3 |
| Molecular Weight | 272.26 g/mol |
| Exact Mass | 272.09094026 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Q27452778 |
| methyl 6,8-diamino-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxylate |
| 27X |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8657 | 86.57% |
| Caco-2 | + | 0.6252 | 62.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3848 | 38.48% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7280 | 72.80% |
| P-glycoprotein inhibitior | - | 0.9232 | 92.32% |
| P-glycoprotein substrate | - | 0.6317 | 63.17% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.6480 | 64.80% |
| CYP2C19 inhibition | - | 0.7169 | 71.69% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | + | 0.7492 | 74.92% |
| CYP2C8 inhibition | - | 0.9010 | 90.10% |
| CYP inhibitory promiscuity | + | 0.6001 | 60.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4767 | 47.67% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8856 | 88.56% |
| Skin irritation | - | 0.8394 | 83.94% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6366 | 63.66% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9404 | 94.04% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5064 | 50.64% |
| Acute Oral Toxicity (c) | III | 0.6683 | 66.83% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | - | 0.4810 | 48.10% |
| Thyroid receptor binding | + | 0.6102 | 61.02% |
| Glucocorticoid receptor binding | + | 0.9040 | 90.40% |
| Aromatase binding | + | 0.7663 | 76.63% |
| PPAR gamma | + | 0.8005 | 80.05% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7742 | 77.42% |
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 | 97.47% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.81% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.28% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.53% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.34% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.26% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.95% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.71% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.43% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.93% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.00% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45378701 |
| LOTUS | LTS0265183 |
| wikiData | Q27452778 |