N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]-2-methylpropan-1-amine
| Internal ID | 0f54deeb-c8e2-4eeb-b520-c38fbe0d2557 |
| Taxonomy | Organohalogen compounds > Aryl halides > Aryl bromides |
| IUPAC Name | N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]-2-methylpropan-1-amine |
| SMILES (Canonical) | CC(C)CNC=C1C(=CC(=N1)C2=CC=C(N2)Br)OC |
| SMILES (Isomeric) | CC(C)CNC=C1C(=CC(=N1)C2=CC=C(N2)Br)OC |
| InChI | InChI=1S/C14H18BrN3O/c1-9(2)7-16-8-12-13(19-3)6-11(17-12)10-4-5-14(15)18-10/h4-6,8-9,16,18H,7H2,1-3H3 |
| InChI Key | HSSYEXUQLKZJNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18BrN3O |
| Molecular Weight | 324.22 g/mol |
| Exact Mass | 323.06332 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]-2-methylpropan-1-amine](https://plantaedb.com/storage/docs/compounds/2023/11/n-5-5-bromo-1h-pyrrol-2-yl-3-methoxypyrrol-2-ylidenemethyl-2-methylpropan-1-amine.jpg "2D Structure of N-[[5-(5-bromo-1H-pyrrol-2-yl)-3-methoxypyrrol-2-ylidene]methyl]-2-methylpropan-1-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.8024 | 80.24% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7060 | 70.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8613 | 86.13% |
| P-glycoprotein inhibitior | - | 0.8536 | 85.36% |
| P-glycoprotein substrate | - | 0.5204 | 52.04% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8202 | 82.02% |
| CYP3A4 inhibition | - | 0.6305 | 63.05% |
| CYP2C9 inhibition | - | 0.6467 | 64.67% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7901 | 79.01% |
| CYP1A2 inhibition | + | 0.5905 | 59.05% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.7486 | 74.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8016 | 80.16% |
| Carcinogenicity (trinary) | Non-required | 0.4649 | 46.49% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.7556 | 75.56% |
| Skin irritation | - | 0.7626 | 76.26% |
| Skin corrosion | - | 0.8694 | 86.94% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7271 | 72.71% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7344 | 73.44% |
| Acute Oral Toxicity (c) | III | 0.5352 | 53.52% |
| Estrogen receptor binding | + | 0.6081 | 60.81% |
| Androgen receptor binding | - | 0.6627 | 66.27% |
| Thyroid receptor binding | + | 0.7472 | 74.72% |
| Glucocorticoid receptor binding | - | 0.5602 | 56.02% |
| Aromatase binding | + | 0.5897 | 58.97% |
| PPAR gamma | - | 0.5764 | 57.64% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6465 | 64.65% |
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 | 95.49% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.28% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.64% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.88% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.31% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.92% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.58% | 94.73% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.31% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.68% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.56% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.50% | 89.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.86% | 89.62% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.78% | 87.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.77% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.33% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.17% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.09% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6712313 |
| LOTUS | LTS0099778 |
| wikiData | Q105033244 |