Aziprotryne
| Internal ID | 8143b402-c989-4805-9991-65e1487e1356 |
| Taxonomy | Organoheterocyclic compounds > Triazines > 1,3,5-triazines > Methylthio-s-triazines |
| IUPAC Name | 4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine |
| SMILES (Canonical) | CC(C)NC1=NC(=NC(=N1)SC)N=[N+]=[N-] |
| SMILES (Isomeric) | CC(C)NC1=NC(=NC(=N1)SC)N=[N+]=[N-] |
| InChI | InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) |
| InChI Key | AFIIBUOYKYSPKB-UHFFFAOYSA-N |
| Popularity | 43 references in papers |
| Molecular Formula | C7H11N7S |
| Molecular Weight | 225.28 g/mol |
| Exact Mass | 225.07966455 g/mol |
| Topological Polar Surface Area (TPSA) | 90.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4658-28-0 |
| Aziprotryn |
| Mesoranil |
| 4-Azido-N-(1-methylethyl)-6-(methylthio)-1,3,5-triazin-2-amine |
| FB6H0KNM39 |
| DTXSID3041615 |
| DTXCID1021615 |
| RefChem:560553 |
| 2-azido-4-isopropylamino-6-methyltriazine |
| 225-101-9 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9525 | 95.25% |
| Caco-2 | - | 0.5817 | 58.17% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8533 | 85.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9525 | 95.25% |
| P-glycoprotein inhibitior | - | 0.9043 | 90.43% |
| P-glycoprotein substrate | - | 0.8568 | 85.68% |
| CYP3A4 substrate | - | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.9777 | 97.77% |
| CYP2C9 inhibition | - | 0.6434 | 64.34% |
| CYP2C19 inhibition | - | 0.5141 | 51.41% |
| CYP2D6 inhibition | - | 0.8567 | 85.67% |
| CYP1A2 inhibition | + | 0.6193 | 61.93% |
| CYP2C8 inhibition | - | 0.8969 | 89.69% |
| CYP inhibitory promiscuity | - | 0.6760 | 67.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Danger | 0.4423 | 44.23% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | + | 0.8486 | 84.86% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8206 | 82.06% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8146 | 81.46% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8683 | 86.83% |
| Acute Oral Toxicity (c) | III | 0.7673 | 76.73% |
| Estrogen receptor binding | - | 0.7449 | 74.49% |
| Androgen receptor binding | - | 0.7028 | 70.28% |
| Thyroid receptor binding | - | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | - | 0.6910 | 69.10% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6044 | 60.44% |
| Honey bee toxicity | - | 0.9472 | 94.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.4734 | 47.34% |
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 |
|---|---|---|---|---|
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 93.97% | 91.23% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 89.81% | 95.39% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.08% | 99.00% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 84.06% | 90.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.68% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.73% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.48% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.82% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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