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[1-(2-Acetamido-2-carboxyethyl)sulfanyl-14-methyl-3-oxopentadecan-2-yl]-trimethylazanium

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1163ac62-d646-4f46-b642-f9ed171ba100
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name [1-(2-acetamido-2-carboxyethyl)sulfanyl-14-methyl-3-oxopentadecan-2-yl]-trimethylazanium
SMILES (Canonical) CC(C)CCCCCCCCCCC(=O)C(CSCC(C(=O)O)NC(=O)C)[N+](C)(C)C
SMILES (Isomeric) CC(C)CCCCCCCCCCC(=O)C(CSCC(C(=O)O)NC(=O)C)[N+](C)(C)C
InChI InChI=1S/C24H46N2O4S/c1-19(2)15-13-11-9-7-8-10-12-14-16-23(28)22(26(4,5)6)18-31-17-21(24(29)30)25-20(3)27/h19,21-22H,7-18H2,1-6H3,(H-,25,27,29,30)/p+1
InChI Key ALZXMLCSQCORED-UHFFFAOYSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H47N2O4S+
Molecular Weight 459.70 g/mol
Exact Mass 459.32565416 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-(2-Acetamido-2-carboxyethyl)sulfanyl-14-methyl-3-oxopentadecan-2-yl]-trimethylazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9896 98.96%
Caco-2 - 0.6822 68.22%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5951 59.51%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.9219 92.19%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5403 54.03%
P-glycoprotein inhibitior - 0.4484 44.84%
P-glycoprotein substrate + 0.5660 56.60%
CYP3A4 substrate + 0.5413 54.13%
CYP2C9 substrate + 0.6109 61.09%
CYP2D6 substrate - 0.8367 83.67%
CYP3A4 inhibition - 0.7713 77.13%
CYP2C9 inhibition - 0.8935 89.35%
CYP2C19 inhibition - 0.8184 81.84%
CYP2D6 inhibition - 0.9186 91.86%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition - 0.9295 92.95%
CYP inhibitory promiscuity - 0.9900 99.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6395 63.95%
Eye corrosion - 0.9727 97.27%
Eye irritation - 0.8460 84.60%
Skin irritation - 0.8460 84.60%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5246 52.46%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.7574 75.74%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.7164 71.64%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5059 50.59%
Acute Oral Toxicity (c) III 0.6618 66.18%
Estrogen receptor binding + 0.7275 72.75%
Androgen receptor binding - 0.5772 57.72%
Thyroid receptor binding + 0.5460 54.60%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding + 0.6025 60.25%
PPAR gamma + 0.5642 56.42%
Honey bee toxicity - 0.9352 93.52%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5276 52.76%
Fish aquatic toxicity + 0.6908 69.08%

Targets

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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
CHEMBL3060 Q9Y345 Glycine transporter 2 96.32% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.84% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.60% 93.56%
CHEMBL3776 Q14790 Caspase-8 89.31% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.31% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.22% 92.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.79% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.95% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.86% 85.14%
CHEMBL3308 P55212 Caspase-6 86.71% 97.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.71% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 85.36% 89.63%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.23% 96.00%
CHEMBL1829 O15379 Histone deacetylase 3 84.11% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.89% 97.29%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 83.82% 92.26%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.37% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.02% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.01% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.00% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 82.34% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 81.70% 90.20%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.61% 97.21%
CHEMBL2885 P07451 Carbonic anhydrase III 81.50% 87.45%
CHEMBL4040 P28482 MAP kinase ERK2 81.45% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.54% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.29% 98.33%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 163192368
LOTUS LTS0142702
wikiData Q104085435