2-[7-Chloro-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-3-oxo-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-yl]guanidine
| Internal ID | d2d2b101-9f1b-457b-97b2-508f387b6be0 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 2-[7-chloro-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-3-oxo-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-yl]guanidine |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)C=C2C(=O)N3C(CC(C3O2)Cl)N=C(N)N)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)C=C2C(=O)N3C(CC(C3O2)Cl)N=C(N)N)Br |
| InChI | InChI=1S/C15H15Br2ClN4O3/c1-24-12-7(16)2-6(3-8(12)17)4-10-13(23)22-11(21-15(19)20)5-9(18)14(22)25-10/h2-4,9,11,14H,5H2,1H3,(H4,19,20,21) |
| InChI Key | MDIOHWBFIARCJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H15Br2ClN4O3 |
| Molecular Weight | 494.56 g/mol |
| Exact Mass | 493.91789 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[7-Chloro-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-3-oxo-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-yl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/2961a990-864c-11ee-b766-e112a842c82b.jpg "2D Structure of 2-[7-Chloro-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-3-oxo-5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-yl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5077 | 50.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4245 | 42.45% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein inhibitior | - | 0.7176 | 71.76% |
| P-glycoprotein substrate | - | 0.7779 | 77.79% |
| CYP3A4 substrate | + | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.6311 | 63.11% |
| CYP2C9 inhibition | - | 0.6737 | 67.37% |
| CYP2C19 inhibition | - | 0.5755 | 57.55% |
| CYP2D6 inhibition | - | 0.8660 | 86.60% |
| CYP1A2 inhibition | + | 0.5687 | 56.87% |
| CYP2C8 inhibition | - | 0.7244 | 72.44% |
| CYP inhibitory promiscuity | - | 0.5474 | 54.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7152 | 71.52% |
| Carcinogenicity (trinary) | Non-required | 0.5518 | 55.18% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | - | 0.7849 | 78.49% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7751 | 77.51% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6309 | 63.09% |
| skin sensitisation | - | 0.8372 | 83.72% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8595 | 85.95% |
| Acute Oral Toxicity (c) | III | 0.5823 | 58.23% |
| Estrogen receptor binding | + | 0.7961 | 79.61% |
| Androgen receptor binding | - | 0.5214 | 52.14% |
| Thyroid receptor binding | + | 0.6813 | 68.13% |
| Glucocorticoid receptor binding | + | 0.5475 | 54.75% |
| Aromatase binding | + | 0.6440 | 64.40% |
| PPAR gamma | + | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.7397 | 73.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7938 | 79.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.88% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.87% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.85% | 83.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.69% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.75% | 96.76% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.03% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.51% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.29% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.14% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75953538 |
| LOTUS | LTS0033604 |
| wikiData | Q105161775 |