N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(1H-indol-2-yl)acetamide
| Internal ID | 8db46e4c-5c3b-455d-a7a8-9605465422c5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(1H-indol-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)22-24-21-23-9-1-2-10-25(23)32-24/h1-2,9-10,21,28-30,32,35H,3-8,11-20,22,27H2,(H,31,34) |
| InChI Key | URSQMBDTAWITDU-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) | 130.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(1H-indol-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/41652260-86a5-11ee-9ec3-43e7eb43d342.jpg "2D Structure of N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(1H-indol-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | - | 0.8662 | 86.62% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4212 | 42.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7661 | 76.61% |
| P-glycoprotein inhibitior | + | 0.5985 | 59.85% |
| P-glycoprotein substrate | + | 0.6798 | 67.98% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6601 | 66.01% |
| CYP3A4 inhibition | - | 0.7141 | 71.41% |
| CYP2C9 inhibition | - | 0.8282 | 82.82% |
| CYP2C19 inhibition | - | 0.7595 | 75.95% |
| CYP2D6 inhibition | - | 0.7721 | 77.21% |
| CYP1A2 inhibition | - | 0.6671 | 66.71% |
| CYP2C8 inhibition | + | 0.4610 | 46.10% |
| CYP inhibitory promiscuity | - | 0.6217 | 62.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5148 | 51.48% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5170 | 51.70% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8079 | 80.79% |
| Acute Oral Toxicity (c) | III | 0.6107 | 61.07% |
| Estrogen receptor binding | + | 0.6449 | 64.49% |
| Androgen receptor binding | + | 0.6061 | 60.61% |
| Thyroid receptor binding | + | 0.5805 | 58.05% |
| Glucocorticoid receptor binding | - | 0.5238 | 52.38% |
| Aromatase binding | + | 0.6650 | 66.50% |
| PPAR gamma | + | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8586 | 85.86% |
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 | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 94.28% | 85.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.36% | 99.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.18% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.71% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.27% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.42% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.60% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.79% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.58% | 82.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.30% | 87.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.22% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.05% | 97.23% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.86% | 93.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.70% | 90.17% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 82.61% | 84.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162917089 |
| LOTUS | LTS0082599 |
| wikiData | Q104667520 |