N-[4-[3-[3-(3-aminopropylamino)propyl-hydroxyamino]propyl-hydroxyamino]butyl]-2-(1H-indol-2-yl)acetamide
| Internal ID | 15cc35a1-bd6e-4e13-940b-635690890ab1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[4-[3-[3-(3-aminopropylamino)propyl-hydroxyamino]propyl-hydroxyamino]butyl]-2-(1H-indol-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H40N6O3/c24-10-5-11-25-12-6-15-29(32)17-7-16-28(31)14-4-3-13-26-23(30)19-21-18-20-8-1-2-9-22(20)27-21/h1-2,8-9,18,25,27,31-32H,3-7,10-17,19,24H2,(H,26,30) |
| InChI Key | CZJMYABQLCSTPV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H40N6O3 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31618916 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[4-[3-[3-(3-aminopropylamino)propyl-hydroxyamino]propyl-hydroxyamino]butyl]-2-(1H-indol-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/b33ebaa0-854a-11ee-9244-69f10f62f6fd.jpg "2D Structure of N-[4-[3-[3-(3-aminopropylamino)propyl-hydroxyamino]propyl-hydroxyamino]butyl]-2-(1H-indol-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9401 | 94.01% |
| Caco-2 | - | 0.8559 | 85.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5191 | 51.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7660 | 76.60% |
| P-glycoprotein inhibitior | - | 0.5424 | 54.24% |
| P-glycoprotein substrate | + | 0.6675 | 66.75% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6601 | 66.01% |
| CYP3A4 inhibition | - | 0.7462 | 74.62% |
| CYP2C9 inhibition | - | 0.8257 | 82.57% |
| CYP2C19 inhibition | - | 0.7661 | 76.61% |
| CYP2D6 inhibition | - | 0.8167 | 81.67% |
| CYP1A2 inhibition | - | 0.7127 | 71.27% |
| CYP2C8 inhibition | + | 0.4445 | 44.45% |
| CYP inhibitory promiscuity | - | 0.7048 | 70.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5271 | 52.71% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3735 | 37.35% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8071 | 80.71% |
| Acute Oral Toxicity (c) | III | 0.6045 | 60.45% |
| Estrogen receptor binding | + | 0.6727 | 67.27% |
| Androgen receptor binding | + | 0.5914 | 59.14% |
| Thyroid receptor binding | + | 0.6290 | 62.90% |
| Glucocorticoid receptor binding | - | 0.5194 | 51.94% |
| Aromatase binding | + | 0.6976 | 69.76% |
| PPAR gamma | + | 0.7209 | 72.09% |
| Honey bee toxicity | - | 0.9356 | 93.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7756 | 77.56% |
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 | 98.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 94.48% | 85.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.48% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.36% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.71% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.86% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.32% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.60% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.31% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.22% | 93.18% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.48% | 82.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.47% | 87.45% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.86% | 93.81% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 81.75% | 84.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.89% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041445 |
| LOTUS | LTS0114611 |
| wikiData | Q104667812 |