N-[2-[5-chloro-2-(diethylcarbamoyl)anilino]-2-oxoethyl]-1-[2-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide
| Internal ID | 5eb37915-f311-457d-952b-dcfa49bf9d9d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[2-[5-chloro-2-(diethylcarbamoyl)anilino]-2-oxoethyl]-1-[2-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide |
| SMILES (Canonical) | CCN(CC)C(=O)C1=C(C=C(C=C1)Cl)NC(=O)CNC(=O)C2CCN(CC2)CC(=O)NC3=C(C=CC(=C3)C(=O)NC4=C(C=CC=C4F)F)C |
| SMILES (Isomeric) | CCN(CC)C(=O)C1=C(C=C(C=C1)Cl)NC(=O)CNC(=O)C2CCN(CC2)CC(=O)NC3=C(C=CC(=C3)C(=O)NC4=C(C=CC=C4F)F)C |
| InChI | InChI=1S/C35H39ClF2N6O5/c1-4-44(5-2)35(49)25-12-11-24(36)18-29(25)41-30(45)19-39-33(47)22-13-15-43(16-14-22)20-31(46)40-28-17-23(10-9-21(28)3)34(48)42-32-26(37)7-6-8-27(32)38/h6-12,17-18,22H,4-5,13-16,19-20H2,1-3H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48) |
| InChI Key | AOCNXSWDABEWCO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H39ClF2N6O5 |
| Molecular Weight | 697.20 g/mol |
| Exact Mass | 696.2638524 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[2-[5-chloro-2-(diethylcarbamoyl)anilino]-2-oxoethyl]-1-[2-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/17258620-8641-11ee-a85c-0db18c5c76d9.jpg "2D Structure of N-[2-[5-chloro-2-(diethylcarbamoyl)anilino]-2-oxoethyl]-1-[2-[5-[(2,6-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8722 | 87.22% |
| Caco-2 | - | 0.8453 | 84.53% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6022 | 60.22% |
| OATP2B1 inhibitior | + | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein substrate | + | 0.8199 | 81.99% |
| CYP3A4 substrate | + | 0.7150 | 71.50% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.6750 | 67.50% |
| CYP2C9 inhibition | - | 0.7757 | 77.57% |
| CYP2C19 inhibition | - | 0.7527 | 75.27% |
| CYP2D6 inhibition | - | 0.7182 | 71.82% |
| CYP1A2 inhibition | - | 0.9430 | 94.30% |
| CYP2C8 inhibition | + | 0.8187 | 81.87% |
| CYP inhibitory promiscuity | - | 0.8010 | 80.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7842 | 78.42% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6441 | 64.41% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8695 | 86.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5127 | 51.27% |
| Acute Oral Toxicity (c) | III | 0.6288 | 62.88% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.7974 | 79.74% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.6714 | 67.14% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | + | 0.7154 | 71.54% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.59% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 97.92% | 98.75% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 97.49% | 91.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.52% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.48% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.21% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 95.01% | 85.83% |
| CHEMBL3691 | Q13822 | Autotaxin | 94.93% | 96.39% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 94.32% | 97.78% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.17% | 87.67% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 92.84% | 96.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.83% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 92.32% | 89.76% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.10% | 91.07% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 91.69% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.88% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 86.31% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.19% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 85.75% | 97.50% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 85.22% | 98.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.18% | 99.18% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.16% | 97.36% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 84.87% | 87.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.89% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.79% | 99.35% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.72% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.67% | 97.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.40% | 93.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.80% | 89.62% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 82.37% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.30% | 91.19% |
| CHEMBL5319 | Q08345 | Epithelial discoidin domain-containing receptor 1 | 82.07% | 90.30% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.80% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.48% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.33% | 94.33% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.62% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.55% | 99.17% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 80.29% | 94.67% |
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 | 50045595 |
| LOTUS | LTS0181119 |
| wikiData | Q104915547 |