(2S,3R,4R)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide
| Internal ID | ace6f197-9199-4829-bc14-068d85363ad6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | (2S,3R,4R)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC=C2CC3(C(C(N(C3=O)CCCCN=C(N)N)(C(=O)NCCCCN=C(N)N)O)C4=CNC5=C4C=CC(=C5)Br)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC=C2C[C@]3([C@H]([C@@](N(C3=O)CCCCN=C(N)N)(C(=O)NCCCCN=C(N)N)O)C4=CNC5=C4C=CC(=C5)Br)O |
| InChI | InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31-,32+/m1/s1 |
| InChI Key | AFCHPUCHYPXZGZ-WBKIGWJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40Br2N10O4 |
| Molecular Weight | 788.50 g/mol |
| Exact Mass | 788.15803 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/0b41e0b0-852c-11ee-b295-93b2325aad31.jpg "2D Structure of (2S,3R,4R)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | - | 0.8700 | 87.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4375 | 43.75% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6061 | 60.61% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7815 | 78.15% |
| P-glycoprotein substrate | + | 0.7988 | 79.88% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 0.8173 | 81.73% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.6333 | 63.33% |
| CYP2C9 inhibition | - | 0.7938 | 79.38% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.8160 | 81.60% |
| CYP1A2 inhibition | - | 0.7655 | 76.55% |
| CYP2C8 inhibition | + | 0.5556 | 55.56% |
| CYP inhibitory promiscuity | - | 0.8720 | 87.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7527 | 75.27% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3852 | 38.52% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8980 | 89.80% |
| Acute Oral Toxicity (c) | III | 0.5692 | 56.92% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | + | 0.5809 | 58.09% |
| Glucocorticoid receptor binding | + | 0.6542 | 65.42% |
| Aromatase binding | + | 0.6606 | 66.06% |
| PPAR gamma | + | 0.6569 | 65.69% |
| Honey bee toxicity | - | 0.7571 | 75.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6535 | 65.35% |
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 | 99.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.77% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.95% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.80% | 89.62% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 90.63% | 96.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.18% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.60% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.95% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.88% | 92.88% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.86% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.34% | 94.01% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.30% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.22% | 95.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.52% | 85.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.42% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.95% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.23% | 95.62% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.05% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.91% | 88.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.34% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.29% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.95% | 97.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.80% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.44% | 90.08% |
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| PubChem | 44178937 |
| LOTUS | LTS0047505 |
| wikiData | Q104910983 |