Leucine-proline anhydride

Details

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Internal ID 04e8f8d3-7bb3-4eba-a9da-c1a99d47ea3b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILES (Canonical) CC(C)CC(C(=O)OC(=O)C1CCCN1)N
SMILES (Isomeric) CC(C)C[C@@H](C(=O)OC(=O)[C@@H]1CCCN1)N
InChI InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)16-11(15)9-4-3-5-13-9/h7-9,13H,3-6,12H2,1-2H3/t8-,9-/m0/s1
InChI Key QEDMGXHHRXIZDW-IUCAKERBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H20N2O3
Molecular Weight 228.29 g/mol
Exact Mass 228.14739250 g/mol
Topological Polar Surface Area (TPSA) 81.40 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.18
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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SCHEMBL756555

2D Structure

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2D Structure of Leucine-proline anhydride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.6926 69.26%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5031 50.31%
OATP2B1 inhibitior - 0.8432 84.32%
OATP1B1 inhibitior + 0.9563 95.63%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9178 91.78%
P-glycoprotein inhibitior - 0.9045 90.45%
P-glycoprotein substrate - 0.6675 66.75%
CYP3A4 substrate - 0.5262 52.62%
CYP2C9 substrate - 0.6091 60.91%
CYP2D6 substrate - 0.7421 74.21%
CYP3A4 inhibition - 0.9566 95.66%
CYP2C9 inhibition - 0.9073 90.73%
CYP2C19 inhibition - 0.9037 90.37%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.7357 73.57%
CYP2C8 inhibition - 0.9281 92.81%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9590 95.90%
Eye irritation - 0.8710 87.10%
Skin irritation - 0.7619 76.19%
Skin corrosion - 0.7927 79.27%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8103 81.03%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6553 65.53%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8740 87.40%
Acute Oral Toxicity (c) III 0.6072 60.72%
Estrogen receptor binding - 0.6525 65.25%
Androgen receptor binding - 0.5642 56.42%
Thyroid receptor binding - 0.5300 53.00%
Glucocorticoid receptor binding - 0.7221 72.21%
Aromatase binding - 0.7194 71.94%
PPAR gamma - 0.5471 54.71%
Honey bee toxicity - 0.9324 93.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.5665 56.65%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.76% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 98.44% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.71% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.13% 97.21%
CHEMBL2581 P07339 Cathepsin D 93.09% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.01% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.72% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 89.60% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.27% 96.47%
CHEMBL268 P43235 Cathepsin K 88.42% 96.85%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.48% 94.00%
CHEMBL3837 P07711 Cathepsin L 85.33% 96.61%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.09% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.98% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.80% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.76% 93.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.76% 97.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.62% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.13% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.07% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.96% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.58% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.14% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.86% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.45% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.30% 100.00%

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.
Glycosmis chlorosperma
Viola philippica

Cross-Links

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PubChem 57275499
NPASS NPC169921
LOTUS LTS0176279
wikiData Q105376116