(2S)-N-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide
| Internal ID | 27ef283d-1900-456c-b7a0-eb4464f56e94 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives |
| IUPAC Name | (2S)-N-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37N7O4/c25-10-6-8-18(26)23(34)28-11-4-1-5-12-29-24(35)20(14-21(27)32)31-22(33)13-16-15-30-19-9-3-2-7-17(16)19/h2-3,7,9,15,18,20,30H,1,4-6,8,10-14,25-26H2,(H2,27,32)(H,28,34)(H,29,35)(H,31,33)/t18-,20-/m0/s1 |
| InChI Key | HARVYOOSMXGZBD-ICSRJNTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37N7O4 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.29070269 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| (2S)-N-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide |
| (S)-2-(2-(1H-Indol-3-yl)acetamido)-N1-(5-((S)-2,5-diaminopentanamido)pentyl)succinamide |
![2D Structure of (2S)-N-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/cid-11016408.jpg "2D Structure of (2S)-N-[5-[[(2S)-2,5-diaminopentanoyl]amino]pentyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]butanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9176 | 91.76% |
| Caco-2 | - | 0.8884 | 88.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3924 | 39.24% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.8862 | 88.62% |
| BSEP inhibitior | + | 0.8498 | 84.98% |
| P-glycoprotein inhibitior | + | 0.7196 | 71.96% |
| P-glycoprotein substrate | + | 0.7019 | 70.19% |
| CYP3A4 substrate | + | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6765 | 67.65% |
| CYP3A4 inhibition | - | 0.9353 | 93.53% |
| CYP2C9 inhibition | - | 0.8192 | 81.92% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.7162 | 71.62% |
| CYP2C8 inhibition | - | 0.6131 | 61.31% |
| CYP inhibitory promiscuity | - | 0.7706 | 77.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9672 | 96.72% |
| Skin irritation | - | 0.7990 | 79.90% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7576 | 75.76% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6942 | 69.42% |
| skin sensitisation | - | 0.9048 | 90.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8706 | 87.06% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8703 | 87.03% |
| Acute Oral Toxicity (c) | III | 0.6868 | 68.68% |
| Estrogen receptor binding | + | 0.6834 | 68.34% |
| Androgen receptor binding | + | 0.6487 | 64.87% |
| Thyroid receptor binding | + | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.6110 | 61.10% |
| Aromatase binding | + | 0.6254 | 62.54% |
| PPAR gamma | + | 0.6417 | 64.17% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5363 | 53.63% |
| Fish aquatic toxicity | - | 0.7374 | 73.74% |
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 | 99.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.30% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.14% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.80% | 97.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.83% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 95.22% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.98% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.92% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.74% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.70% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.14% | 92.29% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.49% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.37% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.34% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.92% | 83.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.75% | 91.81% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.46% | 93.18% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.37% | 98.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.31% | 88.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.68% | 88.42% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.27% | 89.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.32% | 95.50% |
| CHEMBL3663 | P62993 | Growth factor receptor-bound protein 2 | 83.21% | 90.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.45% | 85.49% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.43% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.19% | 92.26% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.97% | 93.04% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.74% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.44% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.08% | 96.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
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compound!
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| PubChem | 11016408 |
| LOTUS | LTS0010874 |
| wikiData | Q105025015 |