N-(4-(3-(3-(3-Aminopropylamino)propylamino)propylamino)butyl)-2,5-dihydroxybenzamide
| Internal ID | 59256312-7d6b-45f3-9fef-41e8a25a1b4d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides |
| IUPAC Name | N-[4-[3-[3-(3-aminopropylamino)propylamino]propylamino]butyl]-2,5-dihydroxybenzamide |
| SMILES (Canonical) | C1=CC(=C(C=C1O)C(=O)NCCCCNCCCNCCCNCCCN)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1O)C(=O)NCCCCNCCCNCCCNCCCN)O |
| InChI | InChI=1S/C20H37N5O3/c21-8-3-10-23-12-5-14-24-13-4-11-22-9-1-2-15-25-20(28)18-16-17(26)6-7-19(18)27/h6-7,16,22-24,26-27H,1-5,8-15,21H2,(H,25,28) |
| InChI Key | SJJPXXPBXHDZFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H37N5O3 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.28964006 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 17 |
| N-(4-(3-(3-(3-Aminopropylamino)propylamino)propylamino)butyl)-2,5-dihydroxybenzamide |
| DTXSID50158388 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9135 | 91.35% |
| P-glycoprotein inhibitior | - | 0.6363 | 63.63% |
| P-glycoprotein substrate | + | 0.8648 | 86.48% |
| CYP3A4 substrate | - | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7612 | 76.12% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.8261 | 82.61% |
| CYP2D6 inhibition | - | 0.5709 | 57.09% |
| CYP1A2 inhibition | - | 0.6228 | 62.28% |
| CYP2C8 inhibition | - | 0.8138 | 81.38% |
| CYP inhibitory promiscuity | - | 0.9265 | 92.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.7269 | 72.69% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6657 | 66.57% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8626 | 86.26% |
| Acute Oral Toxicity (c) | III | 0.7323 | 73.23% |
| Estrogen receptor binding | - | 0.4898 | 48.98% |
| Androgen receptor binding | + | 0.6635 | 66.35% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | - | 0.6986 | 69.86% |
| Aromatase binding | + | 0.5212 | 52.12% |
| PPAR gamma | + | 0.7006 | 70.06% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6928 | 69.28% |
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 | 98.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.69% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 90.20% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.19% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.45% | 93.04% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.28% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.37% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.90% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.27% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 179259 |
| LOTUS | LTS0052362 |
| wikiData | Q83026643 |