(2S)-N-[5-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide
| Internal ID | 00032821-afd2-46e8-99f5-88f34cf86b50 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[5-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)NC(CCCN)C(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCN |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCN |
| InChI | InChI=1S/C38H65N11O7/c39-15-2-5-17-42-22-13-34(53)45-20-7-6-18-43-23-14-33(52)44-19-3-1-4-21-46-37(55)30(25-32(41)51)49-38(56)29(11-9-16-40)48-35(54)24-27-26-47-28-10-8-12-31(50)36(27)28/h8,10,12,26,29-30,42-43,47,50H,1-7,9,11,13-25,39-40H2,(H2,41,51)(H,44,52)(H,45,53)(H,46,55)(H,48,54)(H,49,56)/t29-,30-/m0/s1 |
| InChI Key | XQZUZESKBCMJOG-KYJUHHDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H65N11O7 |
| Molecular Weight | 788.00 g/mol |
| Exact Mass | 787.50684345 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.00 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[5-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/9dcec650-85b3-11ee-bcc3-0d36a38d0cb1.jpg "2D Structure of (2S)-N-[5-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]pentyl]-2-[[(2S)-5-amino-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]butanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9483 | 94.83% |
| Caco-2 | - | 0.8681 | 86.81% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4385 | 43.85% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8862 | 88.62% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7239 | 72.39% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.8174 | 81.74% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7281 | 72.81% |
| CYP3A4 inhibition | - | 0.9840 | 98.40% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.8868 | 88.68% |
| CYP2C8 inhibition | + | 0.5577 | 55.77% |
| CYP inhibitory promiscuity | - | 0.9101 | 91.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6937 | 69.37% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6465 | 64.65% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6967 | 69.67% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8929 | 89.29% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7311 | 73.11% |
| Acute Oral Toxicity (c) | III | 0.6397 | 63.97% |
| Estrogen receptor binding | + | 0.7556 | 75.56% |
| Androgen receptor binding | + | 0.6247 | 62.47% |
| Thyroid receptor binding | - | 0.4939 | 49.39% |
| Glucocorticoid receptor binding | - | 0.4694 | 46.94% |
| Aromatase binding | + | 0.6460 | 64.60% |
| PPAR gamma | + | 0.6855 | 68.55% |
| Honey bee toxicity | - | 0.8075 | 80.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8401 | 84.01% |
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 | 99.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.31% | 97.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 98.30% | 82.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.83% | 99.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 95.91% | 92.26% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.64% | 90.20% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 95.11% | 95.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.44% | 96.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 93.48% | 96.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.91% | 89.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.72% | 98.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.59% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.78% | 93.18% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.65% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.50% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.50% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.25% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.17% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.87% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.82% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.33% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.02% | 82.69% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.84% | 96.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.60% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.39% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.77% | 93.04% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.86% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.45% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.60% | 98.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL3836 | P53667 | LIM domain kinase 1 | 82.33% | 90.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 81.87% | 95.55% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.73% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.12% | 91.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.86% | 94.80% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.56% | 85.00% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 80.34% | 91.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.14% | 93.10% |
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 | 163068347 |
| LOTUS | LTS0036717 |
| wikiData | Q105340253 |