Cyanopeptolin CP990 (form 1)
| Internal ID | 49982ff1-6771-42d7-b939-960e05675bd7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[15-(5-amino-5-iminopentyl)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H71N9O12/c1-6-7-10-23-39(61)53-35(27-40(62)63)46(66)57-42-30(4)71-49(69)41(29(2)3)56-47(67)36(26-31-17-11-8-12-18-31)58(5)50(70)59(28-32-19-13-9-14-20-32)43-37(60)25-24-33(44(43)64)54-45(65)34(55-48(42)68)21-15-16-22-38(51)52/h8-9,11-14,17-20,29-30,33-37,41-43,60H,6-7,10,15-16,21-28H2,1-5H3,(H3,51,52)(H,53,61)(H,54,65)(H,55,68)(H,56,67)(H,57,66)(H,62,63) |
| InChI Key | QYYLJJRPUSAENE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H71N9O12 |
| Molecular Weight | 990.20 g/mol |
| Exact Mass | 989.52221873 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 19 |
| DTXSID101319443 |
| N-[15-(5-Amino-5-iminopentyl)-2,5-dibenzyl-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-2,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-N~2~-hexanoyl-alpha-asparagine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6990 | 69.90% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4352 | 43.52% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9141 | 91.41% |
| P-glycoprotein inhibitior | + | 0.7470 | 74.70% |
| P-glycoprotein substrate | + | 0.8895 | 88.95% |
| CYP3A4 substrate | + | 0.7349 | 73.49% |
| CYP2C9 substrate | + | 0.5800 | 58.00% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.7596 | 75.96% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.8684 | 86.84% |
| CYP2C8 inhibition | + | 0.7580 | 75.80% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3792 | 37.92% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5894 | 58.94% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7745 | 77.45% |
| Acute Oral Toxicity (c) | III | 0.5712 | 57.12% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.5689 | 56.89% |
| Aromatase binding | + | 0.5843 | 58.43% |
| PPAR gamma | + | 0.7931 | 79.31% |
| Honey bee toxicity | - | 0.7245 | 72.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.98% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.84% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.88% | 92.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.78% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.07% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.90% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.64% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.23% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.13% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.37% | 95.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.00% | 91.81% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.85% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.08% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.93% | 96.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.87% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.93% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.69% | 96.61% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.56% | 98.57% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.07% | 98.33% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 80.59% | 99.52% |
| CHEMBL3468 | P55210 | Caspase-7 | 80.44% | 95.68% |
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| PubChem | 139590678 |
| LOTUS | LTS0209573 |
| wikiData | Q104196366 |