(2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
| Internal ID | 26231c74-4551-4ebe-a691-9c1e6240e4ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide |
| SMILES (Canonical) | CC(CC(C(=O)NCC1=NC=CS1)N(C)C(=O)CC(C)C(Cl)Cl)C(Cl)Cl |
| SMILES (Isomeric) | C[C@@H](C[C@H](C(=O)NCC1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(Cl)Cl |
| InChI | InChI=1S/C16H23Cl4N3O2S/c1-9(14(17)18)6-11(16(25)22-8-12-21-4-5-26-12)23(3)13(24)7-10(2)15(19)20/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,22,25)/t9-,10-,11+/m0/s1 |
| InChI Key | UTMCZQWBPGZOMZ-GARJFASQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23Cl4N3O2S |
| Molecular Weight | 463.20 g/mol |
| Exact Mass | 463.023559 g/mol |
| Topological Polar Surface Area (TPSA) | 90.50 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide](https://plantaedb.com/storage/docs/compounds/2023/07/68bde7e0-2638-11ee-bc8f-8399ede6768f.jpg "2D Structure of (2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.96% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.93% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.71% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.12% | 93.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.49% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.38% | 90.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.66% | 98.05% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.95% | 97.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.84% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.24% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.91% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.54% | 100.00% |
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.
| Achillea leptophylla |
| Aldama cordifolia |
| Cordiera macrophylla |
| Dioscorea futschauensis |
| Dorstenia barnimiana |
| Petrosedum forsterianum |
| Rubia yunnanensis |
| Uvaria mocoli |
| Verbascum georgicum |
| Zieria chevalieri |
| PubChem | 21601926 |
| NPASS | NPC117428 |
| LOTUS | LTS0027077 |
| wikiData | Q105278874 |