17-Chloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
| Internal ID | 48375f9b-09d3-4641-926a-24229e10957f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 17-chloro-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)N2CCC(C2C(=O)N1)Cl)CO)C3=CC=CC=C3)CO |
| SMILES (Isomeric) | CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CCC(C2C(=O)N1)Cl)CO)C3=CC=CC=C3)CO |
| InChI | InChI=1S/C24H32ClN5O7/c1-2-15-21(34)29-17(11-31)22(35)28-16(13-6-4-3-5-7-13)10-19(33)26-18(12-32)24(37)30-9-8-14(25)20(30)23(36)27-15/h3-7,14-18,20,31-32H,2,8-12H2,1H3,(H,26,33)(H,27,36)(H,28,35)(H,29,34) |
| InChI Key | TWLLLEZBOHPXTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32ClN5O7 |
| Molecular Weight | 538.00 g/mol |
| Exact Mass | 537.1990261 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -1.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-Chloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/82e85840-853f-11ee-97ca-61e7a3ee33ed.jpg "2D Structure of 17-Chloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9467 | 94.67% |
| Caco-2 | - | 0.9065 | 90.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6490 | 64.90% |
| OATP2B1 inhibitior | - | 0.7210 | 72.10% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9173 | 91.73% |
| BSEP inhibitior | + | 0.9350 | 93.50% |
| P-glycoprotein inhibitior | - | 0.4319 | 43.19% |
| P-glycoprotein substrate | + | 0.7178 | 71.78% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.8141 | 81.41% |
| CYP2D6 substrate | - | 0.8067 | 80.67% |
| CYP3A4 inhibition | - | 0.9168 | 91.68% |
| CYP2C9 inhibition | - | 0.8452 | 84.52% |
| CYP2C19 inhibition | - | 0.8001 | 80.01% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | - | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6536 | 65.36% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9754 | 97.54% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7138 | 71.38% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6676 | 66.76% |
| skin sensitisation | - | 0.8587 | 85.87% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6931 | 69.31% |
| Acute Oral Toxicity (c) | I | 0.6828 | 68.28% |
| Estrogen receptor binding | + | 0.5623 | 56.23% |
| Androgen receptor binding | - | 0.4923 | 49.23% |
| Thyroid receptor binding | - | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | - | 0.4918 | 49.18% |
| Aromatase binding | - | 0.5488 | 54.88% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.9100 | 91.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6060 | 60.60% |
| Fish aquatic toxicity | - | 0.4806 | 48.06% |
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 | 98.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.51% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.67% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.57% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.51% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.10% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.55% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.58% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.11% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.16% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.15% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162957676 |
| LOTUS | LTS0145064 |
| wikiData | Q104197888 |