N'-[5-[[3-[5-aminopentyl(hydroxy)amino]-3-oxopropanoyl]amino]pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide
| Internal ID | 102d0046-306f-43de-a5bd-56f87bb1fad9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | N'-[5-[[3-[5-aminopentyl(hydroxy)amino]-3-oxopropanoyl]amino]pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50N6O8/c31-17-7-2-10-21-36(44)30(41)24-27(38)33-19-9-4-11-20-34(42)28(39)16-15-26(37)32-18-8-3-12-22-35(43)29(40)23-25-13-5-1-6-14-25/h1,5-6,13-14,42-44H,2-4,7-12,15-24,31H2,(H,32,37)(H,33,38) |
| InChI Key | HCAXLBUMFMQDHJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50N6O8 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.36901257 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of N'-[5-[[3-[5-aminopentyl(hydroxy)amino]-3-oxopropanoyl]amino]pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/47297700-8561-11ee-9922-49f8c3f14150.jpg "2D Structure of N'-[5-[[3-[5-aminopentyl(hydroxy)amino]-3-oxopropanoyl]amino]pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6114 | 61.14% |
| Caco-2 | - | 0.8740 | 87.40% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7044 | 70.44% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4645 | 46.45% |
| P-glycoprotein inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein substrate | + | 0.5242 | 52.42% |
| CYP3A4 substrate | + | 0.5692 | 56.92% |
| CYP2C9 substrate | - | 0.8227 | 82.27% |
| CYP2D6 substrate | - | 0.6846 | 68.46% |
| CYP3A4 inhibition | + | 0.6303 | 63.03% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.8093 | 80.93% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | - | 0.8608 | 86.08% |
| CYP2C8 inhibition | - | 0.7391 | 73.91% |
| CYP inhibitory promiscuity | - | 0.9596 | 95.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5390 | 53.90% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4660 | 46.60% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5883 | 58.83% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | + | 0.6523 | 65.23% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.6003 | 60.03% |
| Aromatase binding | + | 0.6403 | 64.03% |
| PPAR gamma | + | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.5970 | 59.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.54% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 96.40% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.12% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 91.19% | 93.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.59% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.63% | 95.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.51% | 98.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.91% | 96.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.90% | 93.04% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 81.70% | 91.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
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 | 163109243 |
| LOTUS | LTS0230872 |
| wikiData | Q105025574 |