N-(5-guanidinopentyl)-N-[3-(3-methylbut-2-eneamido)propyl]dodecanamide
| Internal ID | 4ca8bb75-528d-43c2-8c3c-e2510aba64ac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N-[5-(diaminomethylideneamino)pentyl]-N-[3-(3-methylbut-2-enoylamino)propyl]dodecanamide |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)N(CCCCCN=C(N)N)CCCNC(=O)C=C(C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)N(CCCCCN=C(N)N)CCCNC(=O)C=C(C)C |
| InChI | InChI=1S/C26H51N5O2/c1-4-5-6-7-8-9-10-11-13-17-25(33)31(20-15-12-14-18-30-26(27)28)21-16-19-29-24(32)22-23(2)3/h22H,4-21H2,1-3H3,(H,29,32)(H4,27,28,30) |
| InChI Key | MBPMCCICMQJUCL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H51N5O2 |
| Molecular Weight | 465.70 g/mol |
| Exact Mass | 465.40427589 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of N-(5-guanidinopentyl)-N-[3-(3-methylbut-2-eneamido)propyl]dodecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-5-guanidinopentyl-n-3-3-methylbut-2-eneamidopropyldodecanamide.jpg "2D Structure of N-(5-guanidinopentyl)-N-[3-(3-methylbut-2-eneamido)propyl]dodecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.7564 | 75.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4977 | 49.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.5272 | 52.72% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5522 | 55.22% |
| P-glycoprotein inhibitior | + | 0.5713 | 57.13% |
| P-glycoprotein substrate | + | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8936 | 89.36% |
| CYP2C9 inhibition | - | 0.7651 | 76.51% |
| CYP2C19 inhibition | - | 0.7378 | 73.78% |
| CYP2D6 inhibition | - | 0.8197 | 81.97% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | - | 0.8727 | 87.27% |
| CYP inhibitory promiscuity | - | 0.9519 | 95.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9599 | 95.99% |
| Eye irritation | - | 0.8815 | 88.15% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.7996 | 79.96% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5819 | 58.19% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5632 | 56.32% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7719 | 77.19% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6689 | 66.89% |
| Acute Oral Toxicity (c) | III | 0.6607 | 66.07% |
| Estrogen receptor binding | + | 0.5861 | 58.61% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | - | 0.5893 | 58.93% |
| Aromatase binding | + | 0.5360 | 53.60% |
| PPAR gamma | + | 0.5588 | 55.88% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7130 | 71.30% |
| Fish aquatic toxicity | + | 0.7661 | 76.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.97% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.39% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.36% | 83.82% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.59% | 92.86% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 91.72% | 90.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.58% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.12% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 89.28% | 89.76% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.21% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.54% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.79% | 91.81% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 86.44% | 91.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.18% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.21% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.12% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.92% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.42% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.31% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.13% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.09% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.63% | 87.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.79% | 100.00% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 82.20% | 96.80% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.97% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.51% | 93.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.05% | 86.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.66% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.34% | 96.25% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.24% | 88.33% |
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compound!
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| PubChem | 23424567 |
| LOTUS | LTS0090084 |
| wikiData | Q105160890 |