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A-500359 D

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 21661dd9-1255-4690-9610-abac2eec7908
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (2S,4R)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-hydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H33N5O11/c1-10-4-3-5-12(21(34)26-10)27-22(35)13-8-11(30)9-15(38-13)39-19(20(25)33)18-17(37-2)16(32)23(40-18)29-7-6-14(31)28-24(29)36/h6-8,10-12,15-19,23,30,32H,3-5,9H2,1-2H3,(H2,25,33)(H,26,34)(H,27,35)(H,28,31,36)/t10-,11+,12+,15-,16-,17+,18+,19-,23-/m1/s1
InChI Key KMZLQNUZDFXWBQ-FMNIZJBPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H33N5O11
Molecular Weight 567.50 g/mol
Exact Mass 567.21765689 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -3.15
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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(2S,4R)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-hydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

2D Structure

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2D Structure of A-500359 D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8037 80.37%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3676 36.76%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8887 88.87%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8383 83.83%
BSEP inhibitior - 0.6573 65.73%
P-glycoprotein inhibitior + 0.6196 61.96%
P-glycoprotein substrate + 0.7606 76.06%
CYP3A4 substrate + 0.6932 69.32%
CYP2C9 substrate - 0.6049 60.49%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.6280 62.80%
CYP2C9 inhibition - 0.7397 73.97%
CYP2C19 inhibition - 0.7079 70.79%
CYP2D6 inhibition - 0.8742 87.42%
CYP1A2 inhibition - 0.7929 79.29%
CYP2C8 inhibition + 0.4593 45.93%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5532 55.32%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9421 94.21%
Skin irritation - 0.7793 77.93%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4301 43.01%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6354 63.54%
skin sensitisation - 0.8632 86.32%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8811 88.11%
Acute Oral Toxicity (c) III 0.6264 62.64%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.6663 66.63%
Thyroid receptor binding - 0.5383 53.83%
Glucocorticoid receptor binding + 0.6599 65.99%
Aromatase binding + 0.6429 64.29%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.6931 69.31%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8189 81.89%

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 99.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.85% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.54% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.86% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 90.83% 83.82%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.25% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.61% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.76% 91.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.38% 88.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.63% 93.03%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 86.57% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.41% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.81% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.83% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.66% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.51% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.48% 95.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.22% 83.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.22% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.91% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.65% 96.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.65% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.36% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.22% 85.14%

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 10393166
LOTUS LTS0026786
wikiData Q105143282