2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide
| Internal ID | 759a0c7b-f03b-4e41-883a-cc3d7868ce90 |
| 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]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide |
| SMILES (Canonical) | CC(C)C(C1=NC=CS1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(C)(C)C=C |
| SMILES (Isomeric) | CC(C)C(C1=NC=CS1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(C)(C)C=C |
| InChI | InChI=1S/C30H38N4O2S/c1-6-30(4,5)34-25(20-23-15-11-8-12-16-23)28(36)32-24(19-22-13-9-7-10-14-22)27(35)33-26(21(2)3)29-31-17-18-37-29/h6-18,21,24-26,34H,1,19-20H2,2-5H3,(H,32,36)(H,33,35) |
| InChI Key | PFMOVDHBCDTEPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38N4O2S |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.27154764 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/ce2e4e60-822f-11ee-b3b4-8f0c21983092.jpg "2D Structure of 2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | - | 0.7186 | 71.86% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4762 | 47.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8868 | 88.68% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 0.9960 | 99.60% |
| P-glycoprotein inhibitior | + | 0.7076 | 70.76% |
| P-glycoprotein substrate | + | 0.5480 | 54.80% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | + | 0.9228 | 92.28% |
| CYP2C9 inhibition | - | 0.5206 | 52.06% |
| CYP2C19 inhibition | + | 0.6005 | 60.05% |
| CYP2D6 inhibition | - | 0.8779 | 87.79% |
| CYP1A2 inhibition | - | 0.7680 | 76.80% |
| CYP2C8 inhibition | - | 0.6479 | 64.79% |
| CYP inhibitory promiscuity | + | 0.9118 | 91.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5476 | 54.76% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8692 | 86.92% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5463 | 54.63% |
| skin sensitisation | - | 0.8183 | 81.83% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7595 | 75.95% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | + | 0.6036 | 60.36% |
| Androgen receptor binding | + | 0.6184 | 61.84% |
| Thyroid receptor binding | + | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.7049 | 70.49% |
| Aromatase binding | - | 0.5524 | 55.24% |
| PPAR gamma | + | 0.6752 | 67.52% |
| Honey bee toxicity | - | 0.9064 | 90.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9439 | 94.39% |
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 | 99.44% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.27% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.65% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.97% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.05% | 94.73% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.88% | 98.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.82% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.37% | 93.04% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.82% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.51% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.06% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.78% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.88% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.95% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.75% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.89% | 98.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.82% | 92.97% |
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 | 73836038 |
| LOTUS | LTS0021850 |
| wikiData | Q105207842 |