N-[4-[(4-hydroxybenzoyl)amino]butyl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide
| Internal ID | 703d6e6c-24d7-46bd-b3f3-c4e9fff2cc05 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | N-[4-[(4-hydroxybenzoyl)amino]butyl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide |
| SMILES (Canonical) | CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)NCCCCNC(=O)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | CN1C2=NC=C(N=C2C(=O)N(C1=O)C)C(=O)NCCCCNC(=O)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C20H22N6O5/c1-25-16-15(19(30)26(2)20(25)31)24-14(11-23-16)18(29)22-10-4-3-9-21-17(28)12-5-7-13(27)8-6-12/h5-8,11,27H,3-4,9-10H2,1-2H3,(H,21,28)(H,22,29) |
| InChI Key | QXOKPMKQWBHORG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N6O5 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.16516782 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[4-[(4-hydroxybenzoyl)amino]butyl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-4-4-hydroxybenzoylaminobutyl-13-dimethyl-24-dioxopteridine-6-carboxamide.jpg "2D Structure of N-[4-[(4-hydroxybenzoyl)amino]butyl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | - | 0.8783 | 87.83% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5626 | 56.26% |
| P-glycoprotein inhibitior | - | 0.4381 | 43.81% |
| P-glycoprotein substrate | + | 0.7608 | 76.08% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.8762 | 87.62% |
| CYP2C9 inhibition | - | 0.7252 | 72.52% |
| CYP2C19 inhibition | - | 0.8302 | 83.02% |
| CYP2D6 inhibition | - | 0.9572 | 95.72% |
| CYP1A2 inhibition | - | 0.7210 | 72.10% |
| CYP2C8 inhibition | + | 0.5052 | 50.52% |
| CYP inhibitory promiscuity | - | 0.7797 | 77.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6878 | 68.78% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.9137 | 91.37% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4567 | 45.67% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | - | 0.6426 | 64.26% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | + | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.5847 | 58.47% |
| Aromatase binding | + | 0.6035 | 60.35% |
| PPAR gamma | + | 0.5892 | 58.92% |
| Honey bee toxicity | - | 0.9667 | 96.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7472 | 74.72% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.17% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.94% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.39% | 94.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.80% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.00% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.51% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.71% | 95.64% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.63% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.93% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.93% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.92% | 91.49% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.82% | 85.00% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.50% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11362323 |
| LOTUS | LTS0145252 |
| wikiData | Q105229766 |