2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide
| Internal ID | 7bc2b816-fb99-4e59-8a2a-1af3ba43429a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | CC(C)CC(C)NC(=O)CNC(=O)CNC(=O)C1=CSC(=N1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C)NC(=O)C4=CSC(=N4)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C6=CSC=N6 |
| SMILES (Isomeric) | CC(C)CC(C)NC(=O)CNC(=O)CNC(=O)C1=CSC(=N1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C)NC(=O)C4=CSC(=N4)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C6=CSC=N6 |
| InChI | InChI=1S/C45H51N11O7S3/c1-25(2)14-26(3)51-38(58)19-47-37(57)18-48-42(62)35-22-65-45(55-35)33(16-29-17-46-31-13-9-8-12-30(29)31)54-40(60)27(4)52-43(63)36-23-66-44(56-36)32(15-28-10-6-5-7-11-28)53-39(59)20-49-41(61)34-21-64-24-50-34/h5-13,17,21-27,32-33,46H,14-16,18-20H2,1-4H3,(H,47,57)(H,48,62)(H,49,61)(H,51,58)(H,52,63)(H,53,59)(H,54,60) |
| InChI Key | BNBLCPHKNBMFQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H51N11O7S3 |
| Molecular Weight | 954.20 g/mol |
| Exact Mass | 953.31350653 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/32848e80-85b6-11ee-8199-3bafbb5e8c11.jpg "2D Structure of 2-[2-(1H-indol-3-yl)-1-[2-[[2-[2-phenyl-1-[[2-(1,3-thiazole-4-carbonylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]ethyl]-N-[2-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-thiazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9515 | 95.15% |
| Caco-2 | - | 0.8660 | 86.60% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5020 | 50.20% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.7632 | 76.32% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9856 | 98.56% |
| P-glycoprotein inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein substrate | + | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.7099 | 70.99% |
| CYP2C9 substrate | - | 0.5428 | 54.28% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | + | 0.6652 | 66.52% |
| CYP2C9 inhibition | - | 0.5566 | 55.66% |
| CYP2C19 inhibition | + | 0.6709 | 67.09% |
| CYP2D6 inhibition | - | 0.8212 | 82.12% |
| CYP1A2 inhibition | - | 0.6946 | 69.46% |
| CYP2C8 inhibition | + | 0.6672 | 66.72% |
| CYP inhibitory promiscuity | + | 0.6704 | 67.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.7878 | 78.78% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7131 | 71.31% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6701 | 67.01% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8744 | 87.44% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.7974 | 79.74% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.6299 | 62.99% |
| Aromatase binding | + | 0.6483 | 64.83% |
| PPAR gamma | + | 0.7368 | 73.68% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5438 | 54.38% |
| Fish aquatic toxicity | + | 0.9412 | 94.12% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.73% | 89.63% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.61% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.91% | 90.17% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 96.38% | 95.39% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.99% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.79% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.70% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.21% | 89.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.07% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.80% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.38% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.57% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.33% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.63% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.40% | 93.04% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.53% | 85.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.36% | 97.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.75% | 90.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.48% | 88.56% |
| CHEMBL240 | Q12809 | HERG | 80.99% | 89.76% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.87% | 92.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.13% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163107558 |
| LOTUS | LTS0226786 |
| wikiData | Q104938705 |