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2-amino-N-[1-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-hydroxy-3-methyl-4-pyridin-3-ylbutanamide

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 95686b64-0a07-4c80-94b1-f4bb433fdbd3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name 2-amino-N-[1-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-hydroxy-3-methyl-4-pyridin-3-ylbutanamide
SMILES (Canonical) CC(C1C(C(C(O1)N2C=C(NC2=O)C=O)O)O)NC(=O)C(C(C)C(C3=CN=CC=C3)O)N
SMILES (Isomeric) CC(C1C(C(C(O1)N2C=C(NC2=O)C=O)O)O)NC(=O)C(C(C)C(C3=CN=CC=C3)O)N
InChI InChI=1S/C20H27N5O7/c1-9(14(27)11-4-3-5-22-6-11)13(21)18(30)23-10(2)17-15(28)16(29)19(32-17)25-7-12(8-26)24-20(25)31/h3-10,13-17,19,27-29H,21H2,1-2H3,(H,23,30)(H,24,31)
InChI Key AGOREGKALWDODW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H27N5O7
Molecular Weight 449.50 g/mol
Exact Mass 449.19104822 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -1.80
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-N-[1-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-hydroxy-3-methyl-4-pyridin-3-ylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6510 65.10%
Caco-2 - 0.8053 80.53%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5098 50.98%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8948 89.48%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7391 73.91%
P-glycoprotein inhibitior - 0.5478 54.78%
P-glycoprotein substrate + 0.6060 60.60%
CYP3A4 substrate + 0.6004 60.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8563 85.63%
CYP3A4 inhibition - 0.8886 88.86%
CYP2C9 inhibition - 0.9522 95.22%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.8764 87.64%
CYP1A2 inhibition - 0.8941 89.41%
CYP2C8 inhibition - 0.5907 59.07%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6122 61.22%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9563 95.63%
Skin irritation - 0.7976 79.76%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6938 69.38%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.7503 75.03%
skin sensitisation - 0.9015 90.15%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7489 74.89%
Acute Oral Toxicity (c) III 0.7061 70.61%
Estrogen receptor binding + 0.6143 61.43%
Androgen receptor binding + 0.5363 53.63%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding + 0.6041 60.41%
Aromatase binding + 0.5271 52.71%
PPAR gamma - 0.4924 49.24%
Honey bee toxicity - 0.8634 86.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.6202 62.02%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.71% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.73% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 95.18% 98.59%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.67% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.06% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.18% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.99% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.26% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.52% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.94% 91.11%
CHEMBL2535 P11166 Glucose transporter 85.94% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.13% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.77% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 84.33% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 84.19% 95.93%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 83.57% 99.23%
CHEMBL5028 O14672 ADAM10 83.00% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.42% 83.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.36% 91.07%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.92% 92.29%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.45% 93.65%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.11% 88.00%

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 162957718
LOTUS LTS0146369
wikiData Q104911910