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(2S)-5-amino-2-[[(E,4E)-4-(4-hexyl-2-oxa-6-azatricyclo[5.3.0.01,3]dec-8-en-10-ylidene)but-2-enoyl]amino]-5-oxopentanoic acid

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 28364797-b0c2-4a28-957f-80d2b1d8c50f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives
IUPAC Name (2S)-5-amino-2-[[(E,4E)-4-(4-hexyl-2-oxa-6-azatricyclo[5.3.0.01,3]dec-8-en-10-ylidene)but-2-enoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H33N3O5/c1-2-3-4-5-7-15-14-25-18-12-10-16(23(18)21(15)31-23)8-6-9-20(28)26-17(22(29)30)11-13-19(24)27/h6,8-10,12,15,17-18,21,25H,2-5,7,11,13-14H2,1H3,(H2,24,27)(H,26,28)(H,29,30)/b9-6+,16-8+/t15?,17-,18?,21?,23?/m0/s1
InChI Key GUSMHFARJHQRFN-NXPFCSJVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33N3O5
Molecular Weight 431.50 g/mol
Exact Mass 431.24202116 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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HY-124163
T25382

2D Structure

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2D Structure of (2S)-5-amino-2-[[(E,4E)-4-(4-hexyl-2-oxa-6-azatricyclo[5.3.0.01,3]dec-8-en-10-ylidene)but-2-enoyl]amino]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8871 88.71%
Caco-2 - 0.9124 91.24%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5298 52.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8447 84.47%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7002 70.02%
CYP3A4 substrate + 0.6535 65.35%
CYP2C9 substrate - 0.8098 80.98%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.8851 88.51%
CYP2C9 inhibition - 0.7799 77.99%
CYP2C19 inhibition - 0.7492 74.92%
CYP2D6 inhibition - 0.9028 90.28%
CYP1A2 inhibition - 0.7912 79.12%
CYP2C8 inhibition + 0.4739 47.39%
CYP inhibitory promiscuity - 0.9231 92.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5826 58.26%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9742 97.42%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3720 37.20%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5958 59.58%
skin sensitisation - 0.8194 81.94%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8608 86.08%
Acute Oral Toxicity (c) III 0.5883 58.83%
Estrogen receptor binding + 0.6572 65.72%
Androgen receptor binding + 0.5892 58.92%
Thyroid receptor binding - 0.5086 50.86%
Glucocorticoid receptor binding - 0.4707 47.07%
Aromatase binding + 0.6155 61.55%
PPAR gamma + 0.5713 57.13%
Honey bee toxicity - 0.8826 88.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6665 66.65%
Fish aquatic toxicity + 0.7328 73.28%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.10% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 99.05% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.47% 93.56%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.00% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.59% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.48% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.21% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.78% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.59% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 89.22% 97.79%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.02% 91.81%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.98% 94.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.62% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 86.96% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.84% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.72% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.48% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.42% 92.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.31% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.96% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.15% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.13% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.72% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.54% 93.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.29% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.02% 96.47%

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 101940102
LOTUS LTS0096157
wikiData Q105020462