3-[[1-[4-(3-Aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
| Internal ID | 67320f0c-9b61-445a-aa0d-057dbfe6fe98 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O |
| InChI | InChI=1S/C20H30N4O5/c21-9-6-11-22-10-4-5-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28) |
| InChI Key | VMUJCCBLIGGNAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30N4O5 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.22162007 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 3-[[1-[4-(3-Aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/07cb4330-7ed6-11ee-b283-fd2a937911aa.jpg "2D Structure of 3-[[1-[4-(3-Aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7793 | 77.93% |
| Caco-2 | - | 0.9167 | 91.67% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5362 | 53.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein inhibitior | - | 0.5355 | 53.55% |
| P-glycoprotein substrate | + | 0.7321 | 73.21% |
| CYP3A4 substrate | + | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7391 | 73.91% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.7905 | 79.05% |
| CYP2C8 inhibition | - | 0.6994 | 69.94% |
| CYP inhibitory promiscuity | - | 0.9840 | 98.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6778 | 67.78% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9834 | 98.34% |
| Skin irritation | - | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6797 | 67.97% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7154 | 71.54% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7484 | 74.84% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8631 | 86.31% |
| Acute Oral Toxicity (c) | III | 0.5944 | 59.44% |
| Estrogen receptor binding | + | 0.5327 | 53.27% |
| Androgen receptor binding | + | 0.6344 | 63.44% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4638 | 46.38% |
| Aromatase binding | - | 0.5529 | 55.29% |
| PPAR gamma | + | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.7207 | 72.07% |
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 | 98.94% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 96.07% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.35% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.09% | 90.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.06% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.00% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.96% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.74% | 95.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.72% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.33% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.45% | 96.67% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 87.72% | 98.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.55% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.63% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 86.21% | 97.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.73% | 89.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.66% | 91.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.31% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.06% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.04% | 91.19% |
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 | 10454009 |
| LOTUS | LTS0258264 |
| wikiData | Q104199601 |