N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide
| Internal ID | 7c1668f7-141f-403e-909a-bee526b096e9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide |
| SMILES (Canonical) | C1=CC2=C(C=C(N2)CC(=O)NCCCN(CCCN(CCCNCCCCNCCCN)O)O)C(=C1)O |
| SMILES (Isomeric) | C1=CC2=C(C=C(N2)CC(=O)NCCCN(CCCN(CCCNCCCCNCCCN)O)O)C(=C1)O |
| InChI | InChI=1S/C26H47N7O4/c27-10-4-13-28-11-1-2-12-29-14-5-16-32(36)18-7-19-33(37)17-6-15-30-26(35)21-22-20-23-24(31-22)8-3-9-25(23)34/h3,8-9,20,28-29,31,34,36-37H,1-2,4-7,10-19,21,27H2,(H,30,35) |
| InChI Key | VSSQZRUFTURZOE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H47N7O4 |
| Molecular Weight | 521.70 g/mol |
| Exact Mass | 521.36895301 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/6986dca0-85a4-11ee-8c4b-9b8bf184358d.jpg "2D Structure of N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.8756 | 87.56% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5876 | 58.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6569 | 65.69% |
| P-glycoprotein inhibitior | + | 0.5836 | 58.36% |
| P-glycoprotein substrate | + | 0.7987 | 79.87% |
| CYP3A4 substrate | + | 0.6106 | 61.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7250 | 72.50% |
| CYP3A4 inhibition | - | 0.7077 | 70.77% |
| CYP2C9 inhibition | - | 0.8400 | 84.00% |
| CYP2C19 inhibition | - | 0.7919 | 79.19% |
| CYP2D6 inhibition | - | 0.8462 | 84.62% |
| CYP1A2 inhibition | - | 0.7948 | 79.48% |
| CYP2C8 inhibition | + | 0.5244 | 52.44% |
| CYP inhibitory promiscuity | - | 0.5135 | 51.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5049 | 50.49% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6104 | 61.04% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8863 | 88.63% |
| Acute Oral Toxicity (c) | III | 0.5987 | 59.87% |
| Estrogen receptor binding | + | 0.6449 | 64.49% |
| Androgen receptor binding | + | 0.6925 | 69.25% |
| Thyroid receptor binding | + | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | - | 0.5209 | 52.09% |
| Aromatase binding | + | 0.6306 | 63.06% |
| PPAR gamma | + | 0.6857 | 68.57% |
| Honey bee toxicity | - | 0.9295 | 92.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7184 | 71.84% |
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 | 99.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.94% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.52% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.43% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.87% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.21% | 90.20% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.93% | 85.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.93% | 93.18% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.08% | 82.86% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.00% | 91.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.52% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.82% | 98.59% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.34% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.37% | 95.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.17% | 91.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.12% | 88.56% |
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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| PubChem | 162846485 |
| LOTUS | LTS0218032 |
| wikiData | Q104667813 |