N-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide
| Internal ID | 565b7b8b-9044-4821-8e3a-252e5a19889c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | N-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide |
| SMILES (Canonical) | C1=CC2=C(C=C(N2)CC(=O)NCCCN(CCCNCCCCNCCCN)O)C(=C1)O |
| SMILES (Isomeric) | C1=CC2=C(C=C(N2)CC(=O)NCCCN(CCCNCCCCNCCCN)O)C(=C1)O |
| InChI | InChI=1S/C23H40N6O3/c24-9-4-12-25-10-1-2-11-26-13-5-15-29(32)16-6-14-27-23(31)18-19-17-20-21(28-19)7-3-8-22(20)30/h3,7-8,17,25-26,28,30,32H,1-2,4-6,9-16,18,24H2,(H,27,31) |
| InChI Key | FQQIXOWHLKPAPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H40N6O3 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31618916 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/bb9b31d0-8577-11ee-824a-a18d644fd608.jpg "2D Structure of N-[3-[3-[4-(3-aminopropylamino)butylamino]propyl-hydroxyamino]propyl]-2-(4-hydroxy-1H-indol-2-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5944 | 59.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5986 | 59.86% |
| P-glycoprotein inhibitior | - | 0.5114 | 51.14% |
| P-glycoprotein substrate | + | 0.7987 | 79.87% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7250 | 72.50% |
| CYP3A4 inhibition | - | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.7816 | 78.16% |
| CYP2D6 inhibition | - | 0.8033 | 80.33% |
| CYP1A2 inhibition | - | 0.7471 | 74.71% |
| CYP2C8 inhibition | + | 0.5071 | 50.71% |
| CYP inhibitory promiscuity | + | 0.5638 | 56.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5024 | 50.24% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5938 | 59.38% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8885 | 88.85% |
| Acute Oral Toxicity (c) | III | 0.5988 | 59.88% |
| Estrogen receptor binding | + | 0.6975 | 69.75% |
| Androgen receptor binding | + | 0.7090 | 70.90% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6623 | 66.23% |
| PPAR gamma | + | 0.7052 | 70.52% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7861 | 78.61% |
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 | 99.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.94% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| 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 | 88.37% | 85.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.04% | 82.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.93% | 93.18% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.00% | 91.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.75% | 98.59% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.58% | 89.67% |
| 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 | 80.11% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163084944 |
| LOTUS | LTS0043498 |
| wikiData | Q104667837 |