3,6-Bis(5-chloro-2-piperidyl)-2,5-piperazinedione
| Internal ID | 69d1115b-d12e-4715-bb04-cb5dc3f587d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3,6-bis(5-chloropiperidin-2-yl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22Cl2N4O2/c15-7-1-3-9(17-5-7)11-13(21)20-12(14(22)19-11)10-4-2-8(16)6-18-10/h7-12,17-18H,1-6H2,(H,19,22)(H,20,21) |
| InChI Key | GVATXFBCMPDLPO-UHFFFAOYSA-N |
| Popularity | 53 references in papers |
| Molecular Formula | C14H22Cl2N4O2 |
| Molecular Weight | 349.30 g/mol |
| Exact Mass | 348.1119813 g/mol |
| Topological Polar Surface Area (TPSA) | 82.30 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 3,6-bis(5-chloropiperidin-2-yl)piperazine-2,5-dione |
| 3,6-Bis(5-chloro-2-piperidyl)-2,5-piperazinedione |
| 3,6-Bis(5-chloro-2-piperidinyl)-2,5-piperazinedione |
| 593A |
| NSC 135758 |
| Neuro_000069 |
| PIPERAZINEDIONE DI-HCL |
| CHEMBL512223 |
| 2,5-Piperazinedione, 3,6-bis(5-chloro-2-piperidinyl)- |
| SCHEMBL11670768 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8847 | 88.47% |
| Caco-2 | - | 0.7937 | 79.37% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6467 | 64.67% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9603 | 96.03% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | - | 0.7515 | 75.15% |
| P-glycoprotein substrate | - | 0.9361 | 93.61% |
| CYP3A4 substrate | - | 0.6164 | 61.64% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7260 | 72.60% |
| CYP3A4 inhibition | - | 0.9115 | 91.15% |
| CYP2C9 inhibition | - | 0.7072 | 70.72% |
| CYP2C19 inhibition | - | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.7819 | 78.19% |
| CYP2C8 inhibition | - | 0.9431 | 94.31% |
| CYP inhibitory promiscuity | - | 0.8715 | 87.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9584 | 95.84% |
| Skin irritation | - | 0.7183 | 71.83% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6479 | 64.79% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6574 | 65.74% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7991 | 79.91% |
| Acute Oral Toxicity (c) | III | 0.6113 | 61.13% |
| Estrogen receptor binding | + | 0.5649 | 56.49% |
| Androgen receptor binding | - | 0.5300 | 53.00% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | - | 0.5103 | 51.03% |
| Aromatase binding | + | 0.6305 | 63.05% |
| PPAR gamma | - | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7243 | 72.43% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.69% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.83% | 89.34% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 82.82% | 94.55% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.87% | 96.06% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.57% | 96.09% |
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 | 114728 |
| LOTUS | LTS0209502 |
| wikiData | Q82969923 |