(2S)-2-[(2-amino-3-methylbutanoyl)amino]-2-[(2S,4S,5R)-4-(diaminomethylideneamino)-1-azabicyclo[3.1.0]hexan-2-yl]acetic acid
| Internal ID | 3a3d9ed1-6be3-4edf-bed3-0e70a92cebef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[(2-amino-3-methylbutanoyl)amino]-2-[(2S,4S,5R)-4-(diaminomethylideneamino)-1-azabicyclo[3.1.0]hexan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24N6O3/c1-5(2)9(14)11(20)18-10(12(21)22)7-3-6(17-13(15)16)8-4-19(7)8/h5-10H,3-4,14H2,1-2H3,(H,18,20)(H,21,22)(H4,15,16,17)/t6-,7-,8+,9?,10-,19?/m0/s1 |
| InChI Key | DGIHWRUPUISVIZ-WGNILSTHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H24N6O3 |
| Molecular Weight | 312.37 g/mol |
| Exact Mass | 312.19098865 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -2.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2-amino-3-methylbutanoyl)amino]-2-[(2S,4S,5R)-4-(diaminomethylideneamino)-1-azabicyclo[3.1.0]hexan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6c6043c0-8321-11ee-8936-03aedb09adbd.jpg "2D Structure of (2S)-2-[(2-amino-3-methylbutanoyl)amino]-2-[(2S,4S,5R)-4-(diaminomethylideneamino)-1-azabicyclo[3.1.0]hexan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7990 | 79.90% |
| Caco-2 | - | 0.7833 | 78.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5464 | 54.64% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.8009 | 80.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein substrate | - | 0.5536 | 55.36% |
| CYP3A4 substrate | + | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7527 | 75.27% |
| CYP3A4 inhibition | - | 0.9871 | 98.71% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.8229 | 82.29% |
| CYP2C8 inhibition | - | 0.9429 | 94.29% |
| CYP inhibitory promiscuity | - | 0.9965 | 99.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9867 | 98.67% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6705 | 67.05% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | - | 0.5311 | 53.11% |
| Androgen receptor binding | - | 0.5590 | 55.90% |
| Thyroid receptor binding | + | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | - | 0.5980 | 59.80% |
| Aromatase binding | - | 0.5745 | 57.45% |
| PPAR gamma | - | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7268 | 72.68% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.29% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.87% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.83% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.83% | 97.93% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.60% | 98.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.36% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.71% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.41% | 93.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.52% | 95.88% |
| CHEMBL5028 | O14672 | ADAM10 | 85.20% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.66% | 98.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.36% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.94% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.90% | 91.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.79% | 96.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.63% | 97.09% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.75% | 97.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.93% | 95.56% |
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 | 146684611 |
| LOTUS | LTS0111639 |
| wikiData | Q104978728 |