N(Me2)Tyr(Me)-D-OaIle-Val-N(Me)Tyr-N(Me)Tyr-OMe
| Internal ID | 711d1819-8d25-4729-acee-2518a0250712 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | [(2R,3S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC2=CC=C(C=C2)O)C(=O)OC)OC(=O)C(CC3=CC=C(C=C3)OC)N(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)O)C(=O)OC)OC(=O)[C@H](CC3=CC=C(C=C3)OC)N(C)C |
| InChI | InChI=1S/C44H60N4O10/c1-11-28(4)39(58-44(55)36(46(5)6)25-31-16-22-34(56-9)23-17-31)40(51)45-38(27(2)3)42(53)47(7)35(24-29-12-18-32(49)19-13-29)41(52)48(8)37(43(54)57-10)26-30-14-20-33(50)21-15-30/h12-23,27-28,35-39,49-50H,11,24-26H2,1-10H3,(H,45,51)/t28-,35-,36-,37-,38-,39+/m0/s1 |
| InChI Key | MOVAFFRTIYGUBZ-IRICIJSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H60N4O10 |
| Molecular Weight | 805.00 g/mol |
| Exact Mass | 804.43094412 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 20 |
| SCHEMBL21042422 |
| AKOS040750552 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8013 | 80.13% |
| Caco-2 | - | 0.8460 | 84.60% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5593 | 55.93% |
| OATP2B1 inhibitior | + | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.8017 | 80.17% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9143 | 91.43% |
| P-glycoprotein inhibitior | + | 0.8004 | 80.04% |
| P-glycoprotein substrate | + | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.6625 | 66.25% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.6764 | 67.64% |
| CYP3A4 inhibition | - | 0.8041 | 80.41% |
| CYP2C9 inhibition | - | 0.7537 | 75.37% |
| CYP2C19 inhibition | - | 0.7699 | 76.99% |
| CYP2D6 inhibition | - | 0.8295 | 82.95% |
| CYP1A2 inhibition | - | 0.8424 | 84.24% |
| CYP2C8 inhibition | + | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.7698 | 76.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6830 | 68.30% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.8290 | 82.90% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7233 | 72.33% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9123 | 91.23% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6039 | 60.39% |
| Acute Oral Toxicity (c) | III | 0.6881 | 68.81% |
| Estrogen receptor binding | + | 0.8254 | 82.54% |
| Androgen receptor binding | + | 0.7784 | 77.84% |
| Thyroid receptor binding | + | 0.6016 | 60.16% |
| Glucocorticoid receptor binding | + | 0.7324 | 73.24% |
| Aromatase binding | + | 0.5668 | 56.68% |
| PPAR gamma | + | 0.7657 | 76.57% |
| Honey bee toxicity | - | 0.8072 | 80.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 99.23% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.86% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.97% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.85% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.52% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.58% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.22% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.59% | 92.68% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.49% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.79% | 89.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.17% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.46% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.33% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.41% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.36% | 91.11% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.28% | 95.39% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.09% | 93.10% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.68% | 91.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138671994 |
| LOTUS | LTS0235327 |
| wikiData | Q104203266 |