4-[[2-[[amino-(hydroxyamino)methylidene]amino]acetyl]amino]-N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide
| Internal ID | a3babbdf-1017-48b3-8677-a33fe2735532 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 4-[[2-[[amino-(hydroxyamino)methylidene]amino]acetyl]amino]-N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1=C(NC=C1NC(=O)CN=C(N)NO)C(=O)NC2=CNC(=C2)C(=O)NC(CC(=O)NC(CC=CCN)C=O)C#N |
| SMILES (Isomeric) | C1=C(NC=C1NC(=O)CN=C(N)NO)C(=O)NC2=CNC(=C2)C(=O)NC(CC(=O)NC(CC=CCN)C=O)C#N |
| InChI | InChI=1S/C23H29N11O6/c24-4-2-1-3-13(12-35)30-19(36)7-14(8-25)32-21(38)18-6-16(10-28-18)33-22(39)17-5-15(9-27-17)31-20(37)11-29-23(26)34-40/h1-2,5-6,9-10,12-14,27-28,40H,3-4,7,11,24H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H3,26,29,34) |
| InChI Key | FPNMIDOXWDOTHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29N11O6 |
| Molecular Weight | 555.50 g/mol |
| Exact Mass | 555.23022769 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -3.50 |
| There are no found synonyms. |
![2D Structure of 4-[[2-[[amino-(hydroxyamino)methylidene]amino]acetyl]amino]-N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/e45443a0-863c-11ee-b20a-57f2e291cb3f.jpg "2D Structure of 4-[[2-[[amino-(hydroxyamino)methylidene]amino]acetyl]amino]-N-[5-[[3-[(6-amino-1-oxohex-4-en-2-yl)amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.23% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.40% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.07% | 96.09% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 91.00% | 97.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.51% | 83.10% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 90.01% | 95.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 87.90% | 95.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.41% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.89% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.69% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.68% | 89.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.25% | 93.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.24% | 93.18% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.04% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.49% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.90% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.38% | 88.42% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 82.70% | 96.73% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.79% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.86% | 82.86% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.79% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.34% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.06% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85047013 |
| LOTUS | LTS0207015 |
| wikiData | Q104166652 |