2-Amino-3-(4-mercapto-1-methyl-1H-imidazol-5-yl)propanoic acid
| Internal ID | 675d482c-e2af-4fab-87c6-69263065442d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | 2-amino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid |
| SMILES (Canonical) | CN1C=NC(=C1CC(C(=O)O)N)S |
| SMILES (Isomeric) | CN1C=NC(=C1CC(C(=O)O)N)S |
| InChI | InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12) |
| InChI Key | XWKKYVJREGXHFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H11N3O2S |
| Molecular Weight | 201.25 g/mol |
| Exact Mass | 201.05719778 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2-Amino-3-(4-mercapto-1-methyl-1H-imidazol-5-yl)propanoic acid |
| 122174-26-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | - | 0.8132 | 81.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6090 | 60.90% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9457 | 94.57% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | - | 0.9882 | 98.82% |
| P-glycoprotein substrate | - | 0.8516 | 85.16% |
| CYP3A4 substrate | - | 0.7035 | 70.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.9463 | 94.63% |
| CYP2C9 inhibition | - | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.8920 | 89.20% |
| CYP2C8 inhibition | - | 0.9166 | 91.66% |
| CYP inhibitory promiscuity | - | 0.9610 | 96.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5334 | 53.34% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7167 | 71.67% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7171 | 71.71% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.8007 | 80.07% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9372 | 93.72% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | - | 0.8989 | 89.89% |
| Androgen receptor binding | - | 0.6855 | 68.55% |
| Thyroid receptor binding | - | 0.8457 | 84.57% |
| Glucocorticoid receptor binding | - | 0.6949 | 69.49% |
| Aromatase binding | - | 0.8565 | 85.65% |
| PPAR gamma | - | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5422 | 54.22% |
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 | 98.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.67% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.60% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.59% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.65% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.52% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.13% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9794226 |
| LOTUS | LTS0143016 |
| wikiData | Q77490025 |