(2S)-2-amino-5-oxo-5-[2-(5-oxo-1,2-oxazol-2-yl)ethylamino]pentanoic acid

Details

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Internal ID e1873110-b1b4-4073-8e65-37c6e540fe49
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name (2S)-2-amino-5-oxo-5-[2-(5-oxo-1,2-oxazol-2-yl)ethylamino]pentanoic acid
SMILES (Canonical) C1=CN(OC1=O)CCNC(=O)CCC(C(=O)O)N
SMILES (Isomeric) C1=CN(OC1=O)CCNC(=O)CC[C@@H](C(=O)O)N
InChI InChI=1S/C10H15N3O5/c11-7(10(16)17)1-2-8(14)12-4-6-13-5-3-9(15)18-13/h3,5,7H,1-2,4,6,11H2,(H,12,14)(H,16,17)/t7-/m0/s1
InChI Key BGNZXEOTZCJZNF-ZETCQYMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H15N3O5
Molecular Weight 257.24 g/mol
Exact Mass 257.10117059 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -1.25
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-amino-5-oxo-5-[2-(5-oxo-1,2-oxazol-2-yl)ethylamino]pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7388 73.88%
Caco-2 - 0.9628 96.28%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4714 47.14%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.9392 93.92%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8362 83.62%
BSEP inhibitior - 0.9239 92.39%
P-glycoprotein inhibitior - 0.9636 96.36%
P-glycoprotein substrate - 0.7781 77.81%
CYP3A4 substrate - 0.5961 59.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.8182 81.82%
CYP2C9 inhibition - 0.8989 89.89%
CYP2C19 inhibition - 0.8464 84.64%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition - 0.9566 95.66%
CYP inhibitory promiscuity - 0.9803 98.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4930 49.30%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9975 99.75%
Skin irritation - 0.7631 76.31%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7286 72.86%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6714 67.14%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7929 79.29%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8636 86.36%
Acute Oral Toxicity (c) III 0.6166 61.66%
Estrogen receptor binding + 0.5937 59.37%
Androgen receptor binding - 0.6187 61.87%
Thyroid receptor binding - 0.5352 53.52%
Glucocorticoid receptor binding + 0.6148 61.48%
Aromatase binding - 0.6891 68.91%
PPAR gamma + 0.6447 64.47%
Honey bee toxicity - 0.9628 96.28%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.6700 67.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.61% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.89% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.60% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.17% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.72% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.75% 92.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.54% 91.11%

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.
Lathyrus odoratus

Cross-Links

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PubChem 15167930
LOTUS LTS0250392
wikiData Q104935660