2-(3,4-dihydro-2H-pyrrole-5-carbonyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
| Internal ID | 4d22a01b-ef4e-4e0a-b95a-7e53c787e6b4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-(3,4-dihydro-2H-pyrrole-5-carbonyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one |
| SMILES (Canonical) | CC(C)C1C(=O)NC(CC2=C(NC3=C2C(=CC=C3)N1C)C(=O)C4=NCCC4)CO |
| SMILES (Isomeric) | CC(C)C1C(=O)NC(CC2=C(NC3=C2C(=CC=C3)N1C)C(=O)C4=NCCC4)CO |
| InChI | InChI=1S/C22H28N4O3/c1-12(2)20-22(29)24-13(11-27)10-14-18-15(6-4-8-17(18)26(20)3)25-19(14)21(28)16-7-5-9-23-16/h4,6,8,12-13,20,25,27H,5,7,9-11H2,1-3H3,(H,24,29) |
| InChI Key | CKUVDIKBGLVWTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N4O3 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.21614077 g/mol |
| Topological Polar Surface Area (TPSA) | 97.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydro-2H-pyrrole-5-carbonyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/87baf3b0-858f-11ee-a4ad-2d0ee43a792a.jpg "2D Structure of 2-(3,4-dihydro-2H-pyrrole-5-carbonyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8849 | 88.49% |
| Caco-2 | - | 0.6526 | 65.26% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6274 | 62.74% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7612 | 76.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | - | 0.4842 | 48.42% |
| P-glycoprotein substrate | + | 0.6821 | 68.21% |
| CYP3A4 substrate | + | 0.6366 | 63.66% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8153 | 81.53% |
| CYP3A4 inhibition | - | 0.5932 | 59.32% |
| CYP2C9 inhibition | - | 0.7860 | 78.60% |
| CYP2C19 inhibition | - | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.8075 | 80.75% |
| CYP1A2 inhibition | - | 0.5931 | 59.31% |
| CYP2C8 inhibition | - | 0.5626 | 56.26% |
| CYP inhibitory promiscuity | - | 0.8686 | 86.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6835 | 68.35% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9900 | 99.00% |
| Skin irritation | - | 0.7845 | 78.45% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3862 | 38.62% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8795 | 87.95% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8108 | 81.08% |
| Acute Oral Toxicity (c) | III | 0.6837 | 68.37% |
| Estrogen receptor binding | - | 0.4753 | 47.53% |
| Androgen receptor binding | + | 0.6245 | 62.45% |
| Thyroid receptor binding | - | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.6587 | 65.87% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.7499 | 74.99% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4220 | 42.20% |
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 | 99.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.23% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.18% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.07% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.50% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.27% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.75% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.38% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.52% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 83.93% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.75% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.16% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.49% | 97.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.44% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.33% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.02% | 80.71% |
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 | 78174236 |
| LOTUS | LTS0056805 |
| wikiData | Q103817826 |