2-[[2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
| Internal ID | c1a22ccf-d4ed-449d-8d30-cc90950153d1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | 2-[[2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide |
| SMILES (Canonical) | CC(C)C(C1=NC=CS1)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N(CC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(C1=NC=CS1)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N(CC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C31H46N4O2S/c1-21(2)14-17-35(18-15-22(3)4)26(20-25-12-10-9-11-13-25)29(36)33-27(23(5)6)30(37)34-28(24(7)8)31-32-16-19-38-31/h9-16,19,23-24,26-28H,17-18,20H2,1-8H3,(H,33,36)(H,34,37) |
| InChI Key | VXPIPADKEDUIDI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46N4O2S |
| Molecular Weight | 538.80 g/mol |
| Exact Mass | 538.33414790 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/16592d80-855a-11ee-808a-23e420684402.jpg "2D Structure of 2-[[2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.41% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.65% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.29% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.46% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.00% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.48% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.08% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.74% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.18% | 93.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.81% | 97.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.50% | 90.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.48% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.15% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.06% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.62% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.44% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.08% | 96.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.91% | 88.00% |
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.
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| There are no matching plants. |
| PubChem | 73836037 |
| LOTUS | LTS0221030 |
| wikiData | Q105298664 |