2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-(3-methyl-5-oxoheptan-4-yl)diazinane-3-carboxamide
| Internal ID | accb56f6-ea4b-462f-a360-4624707c075b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-(3-methyl-5-oxoheptan-4-yl)diazinane-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H40N4O5/c1-5-8-9-11-16(14-19(28)25-31)22(30)26-17(12-10-13-23-26)21(29)24-20(15(4)6-2)18(27)7-3/h15-17,20,23,31H,5-14H2,1-4H3,(H,24,29)(H,25,28) |
| InChI Key | IWWYEUSBHSDVOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H40N4O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29987039 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-(3-methyl-5-oxoheptan-4-yl)diazinane-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/f9949330-7f6c-11ee-b782-f14b71970fa0.jpg "2D Structure of 2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-(3-methyl-5-oxoheptan-4-yl)diazinane-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5745 | 57.45% |
| Caco-2 | - | 0.7254 | 72.54% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7327 | 73.27% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6166 | 61.66% |
| P-glycoprotein inhibitior | - | 0.5265 | 52.65% |
| P-glycoprotein substrate | + | 0.6909 | 69.09% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.7614 | 76.14% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.7712 | 77.12% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.8702 | 87.02% |
| CYP2C8 inhibition | - | 0.7892 | 78.92% |
| CYP inhibitory promiscuity | - | 0.9886 | 98.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5031 | 50.31% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9662 | 96.62% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5532 | 55.32% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5597 | 55.97% |
| Acute Oral Toxicity (c) | III | 0.6389 | 63.89% |
| Estrogen receptor binding | - | 0.4933 | 49.33% |
| Androgen receptor binding | + | 0.6324 | 63.24% |
| Thyroid receptor binding | + | 0.6426 | 64.26% |
| Glucocorticoid receptor binding | + | 0.5598 | 55.98% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5685 | 56.85% |
| Honey bee toxicity | - | 0.9233 | 92.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5025 | 50.25% |
| Fish aquatic toxicity | - | 0.5630 | 56.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 |
300 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.68% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.57% | 94.66% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.24% | 98.95% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 99.16% | 92.12% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 99.16% | 94.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 97.93% | 97.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.75% | 96.31% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.03% | 96.85% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 95.29% | 97.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.04% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.17% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.73% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.27% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.94% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.23% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.09% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.03% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.71% | 95.71% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.56% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.23% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.22% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.75% | 91.81% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.09% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.49% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.48% | 93.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.96% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.79% | 92.86% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.77% | 97.06% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.54% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.45% | 97.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.69% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.57% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.32% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.87% | 94.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.84% | 98.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.63% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.83% | 89.63% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.29% | 89.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.03% | 82.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.92% | 95.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.84% | 93.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.09% | 95.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.90% | 92.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.29% | 98.59% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 82.20% | 94.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.05% | 98.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.62% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.35% | 96.61% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 81.25% | 92.22% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.93% | 93.18% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.80% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10071960 |
| LOTUS | LTS0272999 |
| wikiData | Q104169210 |