2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
| Internal ID | f08128a6-8e36-4b4d-8bdd-c1a3f84fd50d |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Folic acids and derivatives > Folic acids |
| IUPAC Name | 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N |
| InChI | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) |
| InChI Key | OVBPIULPVIDEAO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H19N7O6 |
| Molecular Weight | 441.40 g/mol |
| Exact Mass | 441.13968135 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/07/2-4-2-amino-4-oxo-1h-pteridin-6-ylmethylaminobenzoylaminopentanedioic-acid.jpg "2D Structure of 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] |
31622.8 nM |
Potency |
via CMAUP
|
| CHEMBL2524 | P06280 | Alpha-galactosidase A |
44668.4 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.68% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.05% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.19% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.56% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.81% | 90.71% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 91.09% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.19% | 97.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.75% | 89.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.14% | 94.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.69% | 81.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.39% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.81% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.47% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 84.67% | 88.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.19% | 100.00% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 83.22% | 91.67% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 83.14% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.06% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.53% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.17% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3405 |
| NPASS | NPC177996 |
| ChEMBL | CHEMBL277040 |