[(R)-[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate

Details

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Internal ID a8a5b012-d2cb-4797-9e66-efaf7f0e6e42
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
IUPAC Name [(R)-[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate
SMILES (Canonical) CC(C)CC(=O)NC(=O)C1=CN(C(=CC1=O)C(C2=CC=CC=C2)OC(=O)C)CCO
SMILES (Isomeric) CC(C)CC(=O)NC(=O)C1=CN(C(=CC1=O)[C@@H](C2=CC=CC=C2)OC(=O)C)CCO
InChI InChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29)/t21-/m1/s1
InChI Key SORSUPGCQWSYDP-OAQYLSRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26N2O6
Molecular Weight 414.50 g/mol
Exact Mass 414.17908655 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(R)-[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8630 86.30%
Caco-2 - 0.8220 82.20%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7640 76.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9025 90.25%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9023 90.23%
P-glycoprotein inhibitior + 0.6375 63.75%
P-glycoprotein substrate + 0.5463 54.63%
CYP3A4 substrate + 0.5528 55.28%
CYP2C9 substrate + 0.6076 60.76%
CYP2D6 substrate - 0.8916 89.16%
CYP3A4 inhibition - 0.7337 73.37%
CYP2C9 inhibition - 0.7712 77.12%
CYP2C19 inhibition - 0.7307 73.07%
CYP2D6 inhibition - 0.8794 87.94%
CYP1A2 inhibition - 0.8152 81.52%
CYP2C8 inhibition - 0.8672 86.72%
CYP inhibitory promiscuity - 0.7015 70.15%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9871 98.71%
Skin irritation - 0.8393 83.93%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3775 37.75%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6350 63.50%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5161 51.61%
Acute Oral Toxicity (c) III 0.7080 70.80%
Estrogen receptor binding - 0.5171 51.71%
Androgen receptor binding + 0.7493 74.93%
Thyroid receptor binding - 0.6043 60.43%
Glucocorticoid receptor binding + 0.6544 65.44%
Aromatase binding - 0.5643 56.43%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.8649 86.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.5266 52.66%

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
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.72% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.46% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.22% 87.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.69% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.09% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 85.55% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.03% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.18% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.91% 93.56%
CHEMBL2535 P11166 Glucose transporter 80.60% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.40% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 80.18% 81.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163064441
LOTUS LTS0068529
wikiData Q105257119