Methyl 2-[[2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfonylbutanoyl]amino]benzoate
| Internal ID | 3c94cea9-78e3-499a-ba52-ead9e13095b4 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | methyl 2-[[2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfonylbutanoyl]amino]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24N6O8S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-37(4,34)35)18(29)25-13-8-6-5-7-12(13)21(32)36-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30) |
| InChI Key | RJLPKFRRHLDCSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N6O8S |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.13763292 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.01 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[[2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfonylbutanoyl]amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/94a09be0-83ea-11ee-a250-6b9878c85ec4.jpg "2D Structure of Methyl 2-[[2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-4-methylsulfonylbutanoyl]amino]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9218 | 92.18% |
| Caco-2 | - | 0.8546 | 85.46% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3375 | 33.75% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein substrate | + | 0.6422 | 64.22% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 0.6104 | 61.04% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8084 | 80.84% |
| CYP2C9 inhibition | - | 0.7240 | 72.40% |
| CYP2C19 inhibition | - | 0.8231 | 82.31% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.7434 | 74.34% |
| CYP2C8 inhibition | + | 0.5387 | 53.87% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4545 | 45.45% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8581 | 85.81% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.9243 | 92.43% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | - | 0.5359 | 53.59% |
| Androgen receptor binding | + | 0.6368 | 63.68% |
| Thyroid receptor binding | + | 0.6095 | 60.95% |
| Glucocorticoid receptor binding | + | 0.7590 | 75.90% |
| Aromatase binding | - | 0.5408 | 54.08% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.8501 | 85.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9486 | 94.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.79% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.75% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.65% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.17% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.03% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.21% | 96.67% |
| CHEMBL240 | Q12809 | HERG | 90.02% | 89.76% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.29% | 97.36% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.27% | 82.69% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.71% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.54% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.45% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.04% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.04% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 82.35% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 81.07% | 81.88% |
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| PubChem | 163064044 |
| LOTUS | LTS0251479 |
| wikiData | Q104196668 |