Chloropeptide
| Internal ID | c5b8a909-7ab5-4f35-b98d-e1c4b13b367e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 17,18-dichloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| SMILES (Canonical) | CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO |
| SMILES (Isomeric) | CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO |
| InChI | InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35) |
| InChI Key | PMBVHCCVEPYDSN-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C24H31Cl2N5O7 |
| Molecular Weight | 572.40 g/mol |
| Exact Mass | 571.1600537 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -1.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| CYCLOCHLOROTINE |
| 12663-46-6 |
| 17,18-dichloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| (3S,7S,10S,13S,16R,17R,18S)-17,18-dichloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| DTXSID1020356 |
| AKOS040751348 |
| 17,18-dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone |
| Cyclic[3-phenyl-b-alanylseryl-3,4-dichloroprolylaminobutyrylseryl], 9CI |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9486 | 94.86% |
| Caco-2 | - | 0.8963 | 89.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5637 | 56.37% |
| OATP2B1 inhibitior | - | 0.7194 | 71.94% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9472 | 94.72% |
| P-glycoprotein inhibitior | - | 0.4586 | 45.86% |
| P-glycoprotein substrate | + | 0.6473 | 64.73% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.8141 | 81.41% |
| CYP2D6 substrate | - | 0.8067 | 80.67% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8305 | 83.05% |
| CYP2D6 inhibition | - | 0.8719 | 87.19% |
| CYP1A2 inhibition | - | 0.8351 | 83.51% |
| CYP2C8 inhibition | - | 0.6348 | 63.48% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7414 | 74.14% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6955 | 69.55% |
| Acute Oral Toxicity (c) | I | 0.8235 | 82.35% |
| Estrogen receptor binding | + | 0.5878 | 58.78% |
| Androgen receptor binding | + | 0.5698 | 56.98% |
| Thyroid receptor binding | - | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | + | 0.5585 | 55.85% |
| Aromatase binding | + | 0.5280 | 52.80% |
| PPAR gamma | + | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4021 | 40.21% |
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 | 98.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.64% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.37% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.12% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.07% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.86% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.34% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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 | 25565 |
| LOTUS | LTS0211738 |
| wikiData | Q5198686 |