(Z)-N-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-1-dodecanamine
| Internal ID | be41e582-0cb6-472c-912f-f46f1e3037a8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | N-dodecyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine |
| SMILES (Canonical) | CCCCCCCCCCCCN=CC1=C(C=C(N1)C2=CC=CN2)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCN=CC1=C(C=C(N1)C2=CC=CN2)OC |
| InChI | InChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-21-22(26-2)17-20(25-21)19-14-13-16-24-19/h13-14,16-18,24-25H,3-12,15H2,1-2H3 |
| InChI Key | YGDMZCDTTXTBHS-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H35N3O |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.278012748 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| (Z)-N-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-1-dodecanamine |
| 147138-01-0 |
| N-dodecyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine |
| BE 18591 |
| 1-Dodecanamine, N-((3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-, (Z)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6900 | 69.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | - | 0.4658 | 46.58% |
| P-glycoprotein substrate | + | 0.5614 | 56.14% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.7104 | 71.04% |
| CYP3A4 inhibition | - | 0.7612 | 76.12% |
| CYP2C9 inhibition | - | 0.8346 | 83.46% |
| CYP2C19 inhibition | - | 0.6605 | 66.05% |
| CYP2D6 inhibition | - | 0.6221 | 62.21% |
| CYP1A2 inhibition | + | 0.5970 | 59.70% |
| CYP2C8 inhibition | + | 0.7624 | 76.24% |
| CYP inhibitory promiscuity | - | 0.5863 | 58.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6484 | 64.84% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8747 | 87.47% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.8422 | 84.22% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8367 | 83.67% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7281 | 72.81% |
| Acute Oral Toxicity (c) | III | 0.5778 | 57.78% |
| Estrogen receptor binding | + | 0.7599 | 75.99% |
| Androgen receptor binding | - | 0.5480 | 54.80% |
| Thyroid receptor binding | + | 0.7539 | 75.39% |
| Glucocorticoid receptor binding | + | 0.6145 | 61.45% |
| Aromatase binding | + | 0.6473 | 64.73% |
| PPAR gamma | + | 0.5584 | 55.84% |
| Honey bee toxicity | - | 0.9209 | 92.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7605 | 76.05% |
| Fish aquatic toxicity | + | 0.9005 | 90.05% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.46% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.07% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.72% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.87% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.99% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.67% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.20% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.54% | 89.62% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 84.81% | 89.32% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.61% | 91.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.42% | 92.88% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.31% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 197340 |
| LOTUS | LTS0256248 |
| wikiData | Q77500731 |