3H-Cyclohepta[1,2-d:4,5-d']diimidazole-2,6-diamine, N6,N6,3,4-tetramethyl-
| Internal ID | eb4fac6d-b69c-47a2-8362-d4d881a41155 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines |
| IUPAC Name | 5-N,5-N,2,13-tetramethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,11-hexaene-5,12-diamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16N6/c1-7-10-8(16-13(17-10)18(2)3)5-6-9-11(7)19(4)12(14)15-9/h5-6H,1-4H3,(H2,14,15) |
| InChI Key | CMSKFFAQLCKXAR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H16N6 |
| Molecular Weight | 256.31 g/mol |
| Exact Mass | 256.14364454 g/mol |
| Topological Polar Surface Area (TPSA) | 72.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CMSKFFAQLCKXAR-UHFFFAOYSA-N |
| 3H-Cyclohepta[1,2-d:4,5-d']diimidazole-2,6-diamine, N6,N6,3,4-tetramethyl- |
![2D Structure of 3H-Cyclohepta[1,2-d:4,5-d']diimidazole-2,6-diamine, N6,N6,3,4-tetramethyl-](https://plantaedb.com/storage/docs/compounds/2023/11/3h-cyclohepta12-d45-ddiimidazole-26-diamine-n6n634-tetramethyl-.jpg "2D Structure of 3H-Cyclohepta[1,2-d:4,5-d']diimidazole-2,6-diamine, N6,N6,3,4-tetramethyl-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5931 | 59.31% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9463 | 94.63% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6936 | 69.36% |
| P-glycoprotein inhibitior | - | 0.9071 | 90.71% |
| P-glycoprotein substrate | - | 0.6179 | 61.79% |
| CYP3A4 substrate | - | 0.5148 | 51.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.6942 | 69.42% |
| CYP2C9 inhibition | - | 0.8423 | 84.23% |
| CYP2C19 inhibition | - | 0.7203 | 72.03% |
| CYP2D6 inhibition | - | 0.7568 | 75.68% |
| CYP1A2 inhibition | + | 0.7771 | 77.71% |
| CYP2C8 inhibition | - | 0.8522 | 85.22% |
| CYP inhibitory promiscuity | - | 0.6446 | 64.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Danger | 0.5660 | 56.60% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | - | 0.6374 | 63.74% |
| Skin corrosion | - | 0.8623 | 86.23% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5417 | 54.17% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5361 | 53.61% |
| skin sensitisation | - | 0.8602 | 86.02% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8294 | 82.94% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.7956 | 79.56% |
| Androgen receptor binding | + | 0.5343 | 53.43% |
| Thyroid receptor binding | + | 0.7435 | 74.35% |
| Glucocorticoid receptor binding | + | 0.7852 | 78.52% |
| Aromatase binding | + | 0.7856 | 78.56% |
| PPAR gamma | - | 0.6953 | 69.53% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5864 | 58.64% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.98% | 93.10% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 93.99% | 94.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.34% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.60% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.18% | 86.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.97% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.48% | 100.00% |
| CHEMBL2828 | P48730 | Casein kinase I delta | 87.26% | 93.08% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 84.35% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.76% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.19% | 96.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.00% | 90.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.18% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.85% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 620682 |
| LOTUS | LTS0077262 |
| wikiData | Q104965095 |