N-[4-[3-[3-(3-aminopropylamino)propylamino]propylamino]butyl]-2-(1H-indol-2-yl)acetamide
| Internal ID | 6e953eea-6572-441d-b326-4bca26678233 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[4-[3-[3-(3-aminopropylamino)propylamino]propylamino]butyl]-2-(1H-indol-2-yl)acetamide |
| SMILES (Canonical) | C1=CC=C2C(=C1)C=C(N2)CC(=O)NCCCCNCCCNCCCNCCCN |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C=C(N2)CC(=O)NCCCCNCCCNCCCNCCCN |
| InChI | InChI=1S/C23H40N6O/c24-10-5-12-26-14-7-16-27-15-6-13-25-11-3-4-17-28-23(30)19-21-18-20-8-1-2-9-22(20)29-21/h1-2,8-9,18,25-27,29H,3-7,10-17,19,24H2,(H,28,30) |
| InChI Key | WJGJIBUTHBBEGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H40N6O |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32635992 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[4-[3-[3-(3-aminopropylamino)propylamino]propylamino]butyl]-2-(1H-indol-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-4-3-3-3-aminopropylaminopropylaminopropylaminobutyl-2-1h-indol-2-ylacetamide.jpg "2D Structure of N-[4-[3-[3-(3-aminopropylamino)propylamino]propylamino]butyl]-2-(1H-indol-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.8222 | 82.22% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5666 | 56.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6382 | 63.82% |
| P-glycoprotein inhibitior | - | 0.4333 | 43.33% |
| P-glycoprotein substrate | + | 0.5964 | 59.64% |
| CYP3A4 substrate | - | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3702 | 37.02% |
| CYP3A4 inhibition | - | 0.9264 | 92.64% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8601 | 86.01% |
| CYP2D6 inhibition | - | 0.5516 | 55.16% |
| CYP1A2 inhibition | - | 0.5676 | 56.76% |
| CYP2C8 inhibition | + | 0.4483 | 44.83% |
| CYP inhibitory promiscuity | - | 0.5905 | 59.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6746 | 67.46% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6519 | 65.19% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8931 | 89.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8068 | 80.68% |
| Acute Oral Toxicity (c) | III | 0.7090 | 70.90% |
| Estrogen receptor binding | + | 0.5729 | 57.29% |
| Androgen receptor binding | + | 0.6491 | 64.91% |
| Thyroid receptor binding | + | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | - | 0.5578 | 55.78% |
| Aromatase binding | + | 0.6535 | 65.35% |
| PPAR gamma | + | 0.7242 | 72.42% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8891 | 88.91% |
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 | 98.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.98% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.36% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.15% | 82.69% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.76% | 85.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.55% | 89.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.40% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.00% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.58% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.52% | 97.23% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 84.23% | 84.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.38% | 93.81% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.25% | 82.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.72% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.37% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.99% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162954696 |
| LOTUS | LTS0117412 |
| wikiData | Q104667718 |