N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propylamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide
| Internal ID | ab51b091-18a9-4b0f-965e-833e55b7da65 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propylamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H47N7O2/c27-10-4-13-28-11-1-2-12-29-14-5-15-30-16-6-17-31-18-7-19-32-26(35)21-22-20-23-24(33-22)8-3-9-25(23)34/h3,8-9,20,28-31,33-34H,1-2,4-7,10-19,21,27H2,(H,32,35) |
| InChI Key | MMVXKJNBSKQZBA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H47N7O2 |
| Molecular Weight | 489.70 g/mol |
| Exact Mass | 489.37912377 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propylamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/26c970e0-8289-11ee-a669-05ba8b6c53be.jpg "2D Structure of N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propylamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.8830 | 88.30% |
| Blood Brain Barrier | + | 0.8288 | 82.88% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6034 | 60.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6075 | 60.75% |
| P-glycoprotein inhibitior | + | 0.5926 | 59.26% |
| P-glycoprotein substrate | + | 0.7720 | 77.20% |
| CYP3A4 substrate | + | 0.5333 | 53.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7045 | 70.45% |
| CYP3A4 inhibition | - | 0.9396 | 93.96% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.8842 | 88.42% |
| CYP2D6 inhibition | - | 0.7074 | 70.74% |
| CYP1A2 inhibition | - | 0.7844 | 78.44% |
| CYP2C8 inhibition | + | 0.5077 | 50.77% |
| CYP inhibitory promiscuity | - | 0.6039 | 60.39% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6823 | 68.23% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8828 | 88.28% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | + | 0.5750 | 57.50% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.4908 | 49.08% |
| Glucocorticoid receptor binding | - | 0.5505 | 55.05% |
| Aromatase binding | + | 0.6059 | 60.59% |
| PPAR gamma | + | 0.6940 | 69.40% |
| Honey bee toxicity | - | 0.9531 | 95.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.9286 | 92.86% |
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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.53% | 97.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.21% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.68% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.75% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.07% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.10% | 91.71% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.88% | 82.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.42% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.18% | 93.18% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.01% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.78% | 97.21% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 80.20% | 97.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.19% | 97.00% |
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 | 162925345 |
| LOTUS | LTS0211733 |
| wikiData | Q104667865 |