4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]-N-propylbenzamide;cobalt
| Internal ID | f3fe3b06-0bf1-4dc5-8300-1206cf9784ef |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | 4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]-N-propylbenzamide;cobalt |
| SMILES (Canonical) | [CH2-]C[CH-]NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2C=O)C(=O)N=C(N3)N.[Co].[Co] |
| SMILES (Isomeric) | [CH2-]C[CH-]NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2C=O)C(=O)N=C(N3)N.[Co].[Co] |
| InChI | InChI=1S/C18H21N7O3.2Co/c1-2-7-20-16(27)11-3-5-12(6-4-11)21-8-13-9-22-15-14(25(13)10-26)17(28)24-18(19)23-15;;/h3-7,10,13,21H,1-2,8-9H2,(H,20,27)(H4,19,22,23,24,28);;/q-2;; |
| InChI Key | RJLHNCAYNNUBPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21Co2N7O3-2 |
| Molecular Weight | 501.30 g/mol |
| Exact Mass | 501.036975 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]-N-propylbenzamide;cobalt](https://plantaedb.com/storage/docs/compounds/2023/07/4-2-amino-5-formyl-4-oxo-1678-tetrahydropteridin-6-ylmethylamino-n-propylbenzamidecobalt.jpg "2D Structure of 4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]-N-propylbenzamide;cobalt")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9376 | 93.76% |
| Caco-2 | - | 0.7064 | 70.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.6114 | 61.14% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5566 | 55.66% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.7434 | 74.34% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.7921 | 79.21% |
| CYP2C19 inhibition | - | 0.7131 | 71.31% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.7434 | 74.34% |
| CYP2C8 inhibition | + | 0.5828 | 58.28% |
| CYP inhibitory promiscuity | - | 0.8259 | 82.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9947 | 99.47% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8256 | 82.56% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8587 | 85.87% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8895 | 88.95% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | + | 0.5788 | 57.88% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.7094 | 70.94% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5845 | 58.45% |
| PPAR gamma | + | 0.5611 | 56.11% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7416 | 74.16% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.92% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.94% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.77% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.44% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.74% | 96.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.20% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.10% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.49% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.32% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.15% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.17% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.57% | 98.59% |
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