N-[2-methyl-12-(2-methylpropanoylamino)-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl]benzamide
| Internal ID | d8a1337a-05f5-4be7-8309-4d91e317f33b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | N-[2-methyl-12-(2-methylpropanoylamino)-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N6O2/c1-11(2)18(28)26-20-22-14-9-10-15-17(12(3)16(14)24-20)25-21(23-15)27-19(29)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,22,24,26,28)(H2,23,25,27,29) |
| InChI Key | YCDCJHKBEHWEIQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H24N6O2 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.19607403 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| BDBM50595108 |
![2D Structure of N-[2-methyl-12-(2-methylpropanoylamino)-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/8edd12e0-7f05-11ee-9357-632c7a859406.jpg "2D Structure of N-[2-methyl-12-(2-methylpropanoylamino)-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),3(7),4,12-tetraen-5-yl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.7077 | 70.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6718 | 67.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9520 | 95.20% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8232 | 82.32% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6753 | 67.53% |
| P-glycoprotein inhibitior | + | 0.6621 | 66.21% |
| P-glycoprotein substrate | - | 0.6454 | 64.54% |
| CYP3A4 substrate | - | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.5543 | 55.43% |
| CYP2C9 inhibition | - | 0.7329 | 73.29% |
| CYP2C19 inhibition | - | 0.6175 | 61.75% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.5135 | 51.35% |
| CYP2C8 inhibition | - | 0.7520 | 75.20% |
| CYP inhibitory promiscuity | + | 0.5080 | 50.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9799 | 97.99% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3780 | 37.80% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.8898 | 88.98% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7165 | 71.65% |
| Acute Oral Toxicity (c) | III | 0.6563 | 65.63% |
| Estrogen receptor binding | - | 0.4825 | 48.25% |
| Androgen receptor binding | + | 0.7003 | 70.03% |
| Thyroid receptor binding | + | 0.6612 | 66.12% |
| Glucocorticoid receptor binding | - | 0.4856 | 48.56% |
| Aromatase binding | + | 0.5546 | 55.46% |
| PPAR gamma | + | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3706 | 37.06% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.54% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.81% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.61% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.74% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.87% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.15% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 83.81% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.60% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.00% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15815826 |
| LOTUS | LTS0250482 |
| wikiData | Q105346213 |