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A-500359 M1

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 999d489b-112a-4f6a-a91f-985bb83528e1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name (2R,3S,4R)-N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14+,15-,16+,17?,18+,21-,22+/m1/s1
InChI Key ZUCKJVVXVVOESY-ZSCLZSGASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33N5O12S2
Molecular Weight 635.70 g/mol
Exact Mass 635.15671385 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -3.72
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 14

Synonyms

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(2S)-2-(((2R,3S,4R)-3,4-dihydroxy-6-((2-((2-((1-hydroxyethylidene)amino)ethyl)disulfanyl)ethyl)-C-hydroxycarbonimidoyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-2-((3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl)ethanimidate
(2S)-2-(((2R,3S,4R)-3,4-dihydroxy-6-((2-((2-((1-hydroxyethylidene)amino)ethyl)disulphanyl)ethyl)-C-hydroxycarbonimidoyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-2-((3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl)ethanimidate
(2S)-2-(((2R,3S,4R)-3,4-dihydroxy-6-((2-((2-((1-hydroxyethylidene)amino)ethyl)disulphanyl)ethyl)-C-hydroxycarbonimidoyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-2-((3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl)ethanimidic acid
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidate
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulphanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidate
(2S)-2-{[(2R,3S,4R)-3,4-dihydroxy-6-{[2-({2-[(1-hydroxyethylidene)amino]ethyl}disulphanyl)ethyl]-C-hydroxycarbonimidoyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-[(3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-methoxyoxolan-2-yl]ethanimidic acid
RefChem:108373
CHEBI:221762
(2R,3S,4R)-N-[2-(2-acetamidoethyldisulanyl)ethyl]-2-[(1S)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

2D Structure

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2D Structure of A-500359 M1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8131 81.31%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5334 53.34%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.8927 89.27%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5583 55.83%
P-glycoprotein inhibitior + 0.6794 67.94%
P-glycoprotein substrate + 0.7703 77.03%
CYP3A4 substrate + 0.6716 67.16%
CYP2C9 substrate - 0.6045 60.45%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition + 0.6911 69.11%
CYP2C9 inhibition - 0.6576 65.76%
CYP2C19 inhibition - 0.7044 70.44%
CYP2D6 inhibition - 0.8164 81.64%
CYP1A2 inhibition - 0.8278 82.78%
CYP2C8 inhibition - 0.5844 58.44%
CYP inhibitory promiscuity - 0.8021 80.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5788 57.88%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9325 93.25%
Skin irritation - 0.7682 76.82%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.5515 55.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8525 85.25%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7873 78.73%
Acute Oral Toxicity (c) III 0.6273 62.73%
Estrogen receptor binding + 0.7950 79.50%
Androgen receptor binding + 0.6880 68.80%
Thyroid receptor binding + 0.5477 54.77%
Glucocorticoid receptor binding + 0.6717 67.17%
Aromatase binding + 0.6725 67.25%
PPAR gamma + 0.6752 67.52%
Honey bee toxicity - 0.7055 70.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9310 93.10%

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 99.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.84% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.16% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 94.15% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.97% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.81% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.12% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.26% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.91% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 87.66% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.24% 91.11%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.02% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.85% 83.10%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.36% 81.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.67% 94.33%
CHEMBL4208 P20618 Proteasome component C5 82.35% 90.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 81.12% 87.16%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.23% 86.92%

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 139586414
LOTUS LTS0273440
wikiData Q77505992