Oxiranecarboxylic acid, 3-((((1S)-2-((4-((aminoiminomethyl)amino)butyl)amino)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)-
| Internal ID | c88346ad-0717-493f-b572-75c4c90877f4 |
| 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-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25N5O5/c19-18(20)22-9-5-4-8-21-15(24)12(10-11-6-2-1-3-7-11)23-16(25)13-14(28-13)17(26)27/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,24)(H,23,25)(H,26,27)(H4,19,20,22)/t12-,13?,14?/m0/s1 |
| InChI Key | CDANUSUTFSNLOG-HSBZDZAISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H25N5O5 |
| Molecular Weight | 391.40 g/mol |
| Exact Mass | 391.18556891 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| 106455-06-5 |
| 03VDV3X53E |
| 3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
| Oxiranecarboxylic acid, 3-(((2-((4-((aminoiminomethyl)amino)butyl)amino)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)- |
| OXIRANECARBOXYLIC ACID, 3-((((1S)-2-((4-((AMINOIMINOMETHYL)AMINO)BUTYL)AMINO)-2-OXO-1-(PHENYLMETHYL)ETHYL)AMINO)CARBONYL)- |
| 3-(((2S)-1-(4-(diaminomethylideneamino)butylamino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)oxirane-2-carboxylic acid |
| RefChem:137893 |
| UNII-03VDV3X53E |
| CHEBI:198312 |
| Q27247593 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5279 | 52.79% |
| Caco-2 | - | 0.8865 | 88.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6957 | 69.57% |
| P-glycoprotein inhibitior | - | 0.5744 | 57.44% |
| P-glycoprotein substrate | + | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.8318 | 83.18% |
| CYP2C9 inhibition | - | 0.9048 | 90.48% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.8335 | 83.35% |
| CYP2C8 inhibition | - | 0.6940 | 69.40% |
| CYP inhibitory promiscuity | - | 0.9877 | 98.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9900 | 99.00% |
| Skin irritation | - | 0.7392 | 73.92% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4585 | 45.85% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6082 | 60.82% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7175 | 71.75% |
| Acute Oral Toxicity (c) | III | 0.5741 | 57.41% |
| Estrogen receptor binding | + | 0.5608 | 56.08% |
| Androgen receptor binding | + | 0.5548 | 55.48% |
| Thyroid receptor binding | - | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | - | 0.4878 | 48.78% |
| Aromatase binding | + | 0.5269 | 52.69% |
| PPAR gamma | + | 0.6064 | 60.64% |
| Honey bee toxicity | - | 0.8831 | 88.31% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6241 | 62.41% |
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 | 98.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 95.00% | 93.04% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.40% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.13% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.50% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 88.65% | 98.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.51% | 93.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.42% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.32% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.76% | 91.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.67% | 95.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.17% | 89.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.79% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.26% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.09% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.32% | 97.64% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.95% | 93.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.87% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.79% | 94.45% |
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 | 14032016 |
| LOTUS | LTS0240158 |
| wikiData | Q27247593 |