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N-(2-amino-2-oxoethyl)-[(1R,4R,5S)-2-[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid

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 71f8eb63-4b3a-4005-864e-1869170b8062
Taxonomy Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides
IUPAC Name N-(2-amino-2-oxoethyl)-[(1R,4R,5S)-2-[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H57N5O16P2/c1-20(2)13-11-9-7-5-4-6-8-10-12-15-35(3)53-55(48,49)37(17-23(33)39)54(46,47)52-30-27(43)25(41)21(18-38)29(30)50-19-22-26(42)28(44)31(51-22)36-16-14-24(40)34-32(36)45/h14,16,20,22,25-28,30-31,38,41-44H,4-13,15,17-19H2,1-3H3,(H2,33,39)(H,46,47)(H,48,49)(H,34,40,45)/t22-,25+,26+,27-,28+,30+,31-/m0/s1
InChI Key MTKDUTOCKQTOED-SIBYNKHPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H57N5O16P2
Molecular Weight 829.80 g/mol
Exact Mass 829.32755474 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(2-amino-2-oxoethyl)-[(1R,4R,5S)-2-[[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8465 84.65%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4683 46.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9819 98.19%
OCT2 inhibitior - 0.8311 83.11%
BSEP inhibitior + 0.8084 80.84%
P-glycoprotein inhibitior + 0.7312 73.12%
P-glycoprotein substrate + 0.7100 71.00%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 0.7966 79.66%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition + 0.6064 60.64%
CYP2C9 inhibition - 0.7483 74.83%
CYP2C19 inhibition - 0.7176 71.76%
CYP2D6 inhibition - 0.8570 85.70%
CYP1A2 inhibition - 0.7591 75.91%
CYP2C8 inhibition + 0.4875 48.75%
CYP inhibitory promiscuity - 0.9372 93.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4855 48.55%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7563 75.63%
Skin corrosion - 0.9129 91.29%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3676 36.76%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6459 64.59%
skin sensitisation - 0.8270 82.70%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8934 89.34%
Acute Oral Toxicity (c) III 0.5639 56.39%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding + 0.5270 52.70%
Glucocorticoid receptor binding + 0.6602 66.02%
Aromatase binding + 0.6064 60.64%
PPAR gamma + 0.7418 74.18%
Honey bee toxicity - 0.7451 74.51%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8345 83.45%

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 99.54% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.91% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.82% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.69% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.50% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 89.77% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.82% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.75% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.09% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.76% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.73% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.55% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.52% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.51% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.51% 94.33%
CHEMBL1937 Q92769 Histone deacetylase 2 84.42% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.41% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.25% 93.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.96% 95.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.95% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.33% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.08% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.89% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.82% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.59% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.42% 90.08%

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 162960786
LOTUS LTS0044339
wikiData Q105171752