N-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide
| Internal ID | e6d20ef1-f415-485f-8989-6d9877e85bdd |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | N-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide |
| SMILES (Canonical) | CC(C(=O)NC1=CC=CC=C1C(=O)N)NC(=O)C2=CN=C3C(=N2)C(=O)N(C(=O)N3C)C |
| SMILES (Isomeric) | CC(C(=O)NC1=CC=CC=C1C(=O)N)NC(=O)C2=CN=C3C(=N2)C(=O)N(C(=O)N3C)C |
| InChI | InChI=1S/C19H19N7O5/c1-9(16(28)24-11-7-5-4-6-10(11)14(20)27)22-17(29)12-8-21-15-13(23-12)18(30)26(3)19(31)25(15)2/h4-9H,1-3H3,(H2,20,27)(H,22,29)(H,24,28) |
| InChI Key | IQOHPUBEUCHHAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19N7O5 |
| Molecular Weight | 425.40 g/mol |
| Exact Mass | 425.14476673 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1-2-carbamoylanilino-1-oxopropan-2-yl-13-dimethyl-24-dioxopteridine-6-carboxamide.jpg "2D Structure of N-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]-1,3-dimethyl-2,4-dioxopteridine-6-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9079 | 90.79% |
| Caco-2 | - | 0.7324 | 73.24% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.3866 | 38.66% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6400 | 64.00% |
| P-glycoprotein inhibitior | - | 0.4458 | 44.58% |
| P-glycoprotein substrate | + | 0.5998 | 59.98% |
| CYP3A4 substrate | + | 0.6118 | 61.18% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.9369 | 93.69% |
| CYP2C19 inhibition | - | 0.9377 | 93.77% |
| CYP2D6 inhibition | - | 0.9712 | 97.12% |
| CYP1A2 inhibition | - | 0.6665 | 66.65% |
| CYP2C8 inhibition | - | 0.6249 | 62.49% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9893 | 98.93% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7365 | 73.65% |
| Acute Oral Toxicity (c) | III | 0.6117 | 61.17% |
| Estrogen receptor binding | - | 0.5904 | 59.04% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | + | 0.5523 | 55.23% |
| Glucocorticoid receptor binding | + | 0.7576 | 75.76% |
| Aromatase binding | + | 0.5237 | 52.37% |
| PPAR gamma | + | 0.6535 | 65.35% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5341 | 53.41% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.52% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.83% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.30% | 94.42% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.83% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.30% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.93% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.28% | 89.34% |
| CHEMBL3308 | P55212 | Caspase-6 | 88.00% | 97.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.92% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.63% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.62% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.95% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.02% | 99.17% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.77% | 85.83% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.30% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.70% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.55% | 90.71% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 80.00% | 80.00% |
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| PubChem | 163064041 |
| LOTUS | LTS0016557 |
| wikiData | Q104169014 |