Cyclo(tyrosyl-glycyl-glycyl-alanyl-alanyl-valyl)
| Internal ID | 6fe8a083-9eda-425c-b7bc-058fd35c3e76 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[(Z)-1-(4-hydroxyphenyl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]prop-1-en-2-yl]-3-methylbutanamide |
| SMILES (Canonical) | CC(C)C(C(=O)NC(=CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC=O)NC(=O)C(C)NC(=O)C(C)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N/C(=C\C1=CC=C(C=C1)O)/C(=O)NCC(=O)NCC=O)N |
| InChI | InChI=1S/C24H34N6O7/c1-13(2)20(30-22(35)15(4)28-21(34)14(3)25)24(37)29-18(11-16-5-7-17(32)8-6-16)23(36)27-12-19(33)26-9-10-31/h5-8,10-11,13-15,20,32H,9,12,25H2,1-4H3,(H,26,33)(H,27,36)(H,28,34)(H,29,37)(H,30,35)/b18-11-/t14-,15-,20-/m0/s1 |
| InChI Key | PLNSLJPHSLOJGU-AHKPKIPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34N6O7 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.24889744 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| 137476-73-4 |
| Cyclo(tyrosyl-glycyl-glycyl-alanyl-alanyl-valyl) |
| Cyclo(tyr-gly-gly-ala-ala-val) |
| RefChem:185457 |
| (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[(Z)-1-(4-hydroxyphenyl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]prop-1-en-2-yl]-3-methylbutanamide |
| AC1O604X |
| SCHEMBL28825326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9509 | 95.09% |
| Caco-2 | - | 0.8380 | 83.80% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7955 | 79.55% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8244 | 82.44% |
| P-glycoprotein inhibitior | + | 0.7075 | 70.75% |
| P-glycoprotein substrate | + | 0.7091 | 70.91% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8098 | 80.98% |
| CYP3A4 inhibition | - | 0.5266 | 52.66% |
| CYP2C9 inhibition | - | 0.8511 | 85.11% |
| CYP2C19 inhibition | - | 0.6511 | 65.11% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | - | 0.8596 | 85.96% |
| CYP2C8 inhibition | - | 0.5865 | 58.65% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6776 | 67.76% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5267 | 52.67% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7484 | 74.84% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.6946 | 69.46% |
| Estrogen receptor binding | + | 0.5775 | 57.75% |
| Androgen receptor binding | + | 0.7563 | 75.63% |
| Thyroid receptor binding | + | 0.6304 | 63.04% |
| Glucocorticoid receptor binding | + | 0.6406 | 64.06% |
| Aromatase binding | - | 0.5406 | 54.06% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.9075 | 90.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.3658 | 36.58% |
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 | 98.66% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.77% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.84% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.90% | 97.21% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.62% | 89.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.55% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.46% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.32% | 99.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.03% | 93.10% |
| CHEMBL3308 | P55212 | Caspase-6 | 90.70% | 97.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.43% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.20% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.07% | 90.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.91% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.20% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.64% | 89.63% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.79% | 91.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.76% | 89.62% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.47% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.37% | 90.71% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 80.51% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.26% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.05% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.04% | 92.29% |
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