N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanamide
| Internal ID | f04b8c36-e5c2-4454-8e59-921fcb28cc44 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC(C)C)N(C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC(C)C)N(C)C |
| InChI | InChI=1S/C38H50N6O5/c1-7-24(4)33-36(46)39-18-16-25-12-14-27(15-13-25)49-32-17-19-44(34(32)37(47)42-33)38(48)30(41-35(45)31(43(5)6)20-23(2)3)21-26-22-40-29-11-9-8-10-28(26)29/h8-16,18,22-24,30-34,40H,7,17,19-21H2,1-6H3,(H,39,46)(H,41,45)(H,42,47) |
| InChI Key | GAIJJGBWWFCJPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50N6O5 |
| Molecular Weight | 670.80 g/mol |
| Exact Mass | 670.38426872 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/4aba9440-8690-11ee-ae5e-89a65f1b831a.jpg "2D Structure of N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(dimethylamino)-4-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | - | 0.8238 | 82.38% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5301 | 53.01% |
| OATP2B1 inhibitior | + | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.7104 | 71.04% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.8541 | 85.41% |
| P-glycoprotein substrate | + | 0.8376 | 83.76% |
| CYP3A4 substrate | + | 0.7341 | 73.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7609 | 76.09% |
| CYP3A4 inhibition | + | 0.7633 | 76.33% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.8657 | 86.57% |
| CYP2C8 inhibition | + | 0.5605 | 56.05% |
| CYP inhibitory promiscuity | - | 0.8433 | 84.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7441 | 74.41% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8857 | 88.57% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5922 | 59.22% |
| Acute Oral Toxicity (c) | III | 0.6628 | 66.28% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.7176 | 71.76% |
| Thyroid receptor binding | + | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | + | 0.7321 | 73.21% |
| Aromatase binding | + | 0.5623 | 56.23% |
| PPAR gamma | + | 0.7715 | 77.15% |
| Honey bee toxicity | - | 0.7601 | 76.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9402 | 94.02% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.96% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.60% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.56% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.30% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.13% | 98.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.50% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.06% | 94.66% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 93.91% | 97.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.03% | 92.12% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.36% | 97.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.14% | 91.81% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.99% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.91% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.90% | 94.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.66% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.08% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.86% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.98% | 95.83% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.32% | 96.47% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.57% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.76% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.72% | 93.67% |
| CHEMBL204 | P00734 | Thrombin | 83.62% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.94% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.63% | 96.76% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.41% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.30% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.74% | 93.65% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.60% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.39% | 97.25% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.31% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.94% | 96.21% |
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 | 311951 |
| LOTUS | LTS0084590 |
| wikiData | Q105005423 |