3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one
| Internal ID | a377164e-bdec-4857-87c9-05e1d835df78 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H21N3O3/c1-8-5-7-17(10(19)4-3-6-15)13-11(9(2)18)14(20)16-12(8)13/h8,12H,3-7,15H2,1-2H3,(H,16,20) |
| InChI Key | VXFFZKQBHIIPCJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H21N3O3 |
| Molecular Weight | 279.33 g/mol |
| Exact Mass | 279.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 92.50 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyl-4-4-aminobutanoyl-7-methyl-5677a-tetrahydro-1h-pyrrolo32-bpyridin-2-one.jpg "2D Structure of 3-acetyl-4-(4-aminobutanoyl)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6576 | 65.76% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6531 | 65.31% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8655 | 86.55% |
| P-glycoprotein inhibitior | - | 0.8441 | 84.41% |
| P-glycoprotein substrate | + | 0.7772 | 77.72% |
| CYP3A4 substrate | + | 0.5130 | 51.30% |
| CYP2C9 substrate | + | 0.6104 | 61.04% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.9230 | 92.30% |
| CYP2C9 inhibition | - | 0.8325 | 83.25% |
| CYP2C19 inhibition | - | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.7174 | 71.74% |
| CYP2C8 inhibition | - | 0.8838 | 88.38% |
| CYP inhibitory promiscuity | - | 0.8855 | 88.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5171 | 51.71% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9927 | 99.27% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6696 | 66.96% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7395 | 73.95% |
| Acute Oral Toxicity (c) | III | 0.6167 | 61.67% |
| Estrogen receptor binding | - | 0.7663 | 76.63% |
| Androgen receptor binding | - | 0.5987 | 59.87% |
| Thyroid receptor binding | + | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | - | 0.5403 | 54.03% |
| Aromatase binding | - | 0.6627 | 66.27% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5268 | 52.68% |
| Fish aquatic toxicity | - | 0.4004 | 40.04% |
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 | 99.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.40% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.01% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.66% | 93.18% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.72% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.28% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.50% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.57% | 80.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.37% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.03% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.99% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.38% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.25% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.04% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065221 |
| LOTUS | LTS0002619 |
| wikiData | Q104199913 |