(2S)-2-amino-3-[(3R)-4-chloro-3H-indol-3-yl]propanoic acid
| Internal ID | 6dbfe696-8d49-47df-a4b2-df03d1aade31 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-amino-3-[(3R)-4-chloro-3H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | C1=CC2=C(C(C=N2)CC(C(=O)O)N)C(=C1)Cl |
| SMILES (Isomeric) | C1=CC2=C([C@H](C=N2)C[C@@H](C(=O)O)N)C(=C1)Cl |
| InChI | InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5-6,8H,4,13H2,(H,15,16)/t6-,8-/m0/s1 |
| InChI Key | YXPFFRMVLYZGBR-XPUUQOCRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H11ClN2O2 |
| Molecular Weight | 238.67 g/mol |
| Exact Mass | 238.0509053 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-3-[(3R)-4-chloro-3H-indol-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-amino-3-3r-4-chloro-3h-indol-3-ylpropanoic-acid.jpg "2D Structure of (2S)-2-amino-3-[(3R)-4-chloro-3H-indol-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.62% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.87% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.36% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.32% | 94.62% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162876098 |
| LOTUS | LTS0176266 |
| wikiData | Q105368046 |