Sceptrin dihydrochloride
| Internal ID | fa5c4ba2-ca0a-4e30-848f-ed6a2560f9ff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1=CNC(=C1)C(=O)NCC2C(C(C2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br |
| SMILES (Isomeric) | C1=CNC(=C1)C(=O)NCC2C(C(C2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br |
| InChI | InChI=1S/C22H25BrN10O2/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33) |
| InChI Key | OHXDZYOSEDUXGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25BrN10O2 |
| Molecular Weight | 541.40 g/mol |
| Exact Mass | 540.13453 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9286 | 92.86% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4322 | 43.22% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | + | 0.7130 | 71.30% |
| P-glycoprotein substrate | + | 0.5848 | 58.48% |
| CYP3A4 substrate | + | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.6952 | 69.52% |
| CYP2C19 inhibition | - | 0.6617 | 66.17% |
| CYP2D6 inhibition | - | 0.8706 | 87.06% |
| CYP1A2 inhibition | + | 0.5619 | 56.19% |
| CYP2C8 inhibition | + | 0.4932 | 49.32% |
| CYP inhibitory promiscuity | - | 0.8486 | 84.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7865 | 78.65% |
| Carcinogenicity (trinary) | Non-required | 0.4571 | 45.71% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.7648 | 76.48% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6666 | 66.66% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9225 | 92.25% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | + | 0.6660 | 66.60% |
| Androgen receptor binding | + | 0.6328 | 63.28% |
| Thyroid receptor binding | + | 0.6261 | 62.61% |
| Glucocorticoid receptor binding | + | 0.5551 | 55.51% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6594 | 65.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.29% | 81.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.15% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.08% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.25% | 90.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.51% | 82.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.37% | 89.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.24% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14840689 |
| LOTUS | LTS0251792 |
| wikiData | Q105192361 |