4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoic acid
| Internal ID | 33fb4a21-b763-4e20-b193-8e96f68c5cd8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)O)N(CC2=CN=C3C(=N2)C(=O)N=C(N3)N)C=O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)O)N(CC2=CN=C3C(=N2)C(=O)N=C(N3)N)C=O |
| InChI | InChI=1S/C15H12N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-5,7H,6H2,(H,24,25)(H3,16,17,19,20,23) |
| InChI Key | RCJIVJMTTMAMME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12N6O4 |
| Molecular Weight | 340.29 g/mol |
| Exact Mass | 340.09200289 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/4-2-amino-4-oxo-1h-pteridin-6-ylmethyl-formylaminobenzoic-acid.jpg "2D Structure of 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8695 | 86.95% |
| Caco-2 | - | 0.6143 | 61.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5111 | 51.11% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | - | 0.4901 | 49.01% |
| P-glycoprotein inhibitior | - | 0.8068 | 80.68% |
| P-glycoprotein substrate | - | 0.5772 | 57.72% |
| CYP3A4 substrate | - | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 0.6298 | 62.98% |
| CYP2D6 substrate | - | 0.8990 | 89.90% |
| CYP3A4 inhibition | - | 0.9350 | 93.50% |
| CYP2C9 inhibition | - | 0.8788 | 87.88% |
| CYP2C19 inhibition | - | 0.8894 | 88.94% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.9168 | 91.68% |
| CYP2C8 inhibition | + | 0.5938 | 59.38% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8926 | 89.26% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7823 | 78.23% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8090 | 80.90% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8934 | 89.34% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5319 | 53.19% |
| Acute Oral Toxicity (c) | III | 0.6275 | 62.75% |
| Estrogen receptor binding | + | 0.6929 | 69.29% |
| Androgen receptor binding | - | 0.4850 | 48.50% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.5890 | 58.90% |
| Aromatase binding | + | 0.8509 | 85.09% |
| PPAR gamma | + | 0.5367 | 53.67% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.4918 | 49.18% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 99.00% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.22% | 94.42% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 92.01% | 95.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.25% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.31% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.74% | 97.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.44% | 87.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.93% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.61% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.61% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 84.35% | 81.58% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 83.81% | 91.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.24% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.84% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.24% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.58% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.38% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.27% | 93.40% |
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