2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
| Internal ID | 22c3c33f-7973-4571-9035-a104610e7496 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide |
| SMILES (Canonical) | CC(C)(C=C)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C4=NC=CS4 |
| SMILES (Isomeric) | CC(C)(C=C)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C4=NC=CS4 |
| InChI | InChI=1S/C34H38N4O2S/c1-4-34(2,3)38-29(23-26-16-10-6-11-17-26)32(40)36-28(22-25-14-8-5-9-15-25)31(39)37-30(33-35-20-21-41-33)24-27-18-12-7-13-19-27/h4-21,28-30,38H,1,22-24H2,2-3H3,(H,36,40)(H,37,39) |
| InChI Key | IHRAVVZUUVSXFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H38N4O2S |
| Molecular Weight | 566.80 g/mol |
| Exact Mass | 566.27154764 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/02446540-8444-11ee-ace7-49849af41c7e.jpg "2D Structure of 2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.8278 | 82.78% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5071 | 50.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9068 | 90.68% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8163 | 81.63% |
| P-glycoprotein substrate | - | 0.5470 | 54.70% |
| CYP3A4 substrate | + | 0.5465 | 54.65% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | + | 0.8652 | 86.52% |
| CYP2C9 inhibition | - | 0.5516 | 55.16% |
| CYP2C19 inhibition | + | 0.5608 | 56.08% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | - | 0.7753 | 77.53% |
| CYP2C8 inhibition | + | 0.4883 | 48.83% |
| CYP inhibitory promiscuity | + | 0.8785 | 87.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9277 | 92.77% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8193 | 81.93% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | + | 0.7019 | 70.19% |
| Androgen receptor binding | + | 0.6183 | 61.83% |
| Thyroid receptor binding | + | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.7065 | 70.65% |
| Aromatase binding | - | 0.5296 | 52.96% |
| PPAR gamma | + | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.9008 | 90.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9396 | 93.96% |
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 | 99.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.97% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.43% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.97% | 94.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.88% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.14% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.42% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.86% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.63% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.27% | 93.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.77% | 90.20% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.23% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.75% | 86.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.70% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836039 |
| LOTUS | LTS0154733 |
| wikiData | Q105113214 |