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[4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate

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 fa549442-d3d1-4fbb-8811-f84f7ee4c38c
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides
IUPAC Name [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H33N7O7/c1-14(35)30-18(10-16-6-8-17(38-5)9-7-16)25(37)31-20-19(11-34)40-26(22(20)39-15(2)36)33-13-29-21-23(32(3)4)27-12-28-24(21)33/h6-9,12-13,18-20,22,26,34H,10-11H2,1-5H3,(H,30,35)(H,31,37)/t18-,19?,20?,22?,26?/m1/s1
InChI Key CUEQHGQTCSHDRH-WFXFQIQMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33N7O7
Molecular Weight 555.60 g/mol
Exact Mass 555.24414642 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[[(2R)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7933 79.33%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.3916 39.16%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.9432 94.32%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9831 98.31%
P-glycoprotein inhibitior + 0.6596 65.96%
P-glycoprotein substrate + 0.8316 83.16%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate - 0.7838 78.38%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8319 83.19%
CYP2C9 inhibition - 0.7841 78.41%
CYP2C19 inhibition - 0.9073 90.73%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition - 0.8583 85.83%
CYP2C8 inhibition + 0.4860 48.60%
CYP inhibitory promiscuity - 0.8567 85.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6000 60.00%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.5168 51.68%
Human Ether-a-go-go-Related Gene inhibition - 0.4005 40.05%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6573 65.73%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4766 47.66%
Acute Oral Toxicity (c) III 0.6999 69.99%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.6426 64.26%
Thyroid receptor binding + 0.6388 63.88%
Glucocorticoid receptor binding + 0.7926 79.26%
Aromatase binding + 0.5883 58.83%
PPAR gamma + 0.7087 70.87%
Honey bee toxicity - 0.7379 73.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.5379 53.79%

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 99.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.95% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.17% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.40% 93.10%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 91.28% 94.97%
CHEMBL4040 P28482 MAP kinase ERK2 90.66% 83.82%
CHEMBL3837 P07711 Cathepsin L 89.67% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.26% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.82% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.56% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.60% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.70% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.99% 91.19%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.68% 82.86%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.57% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.15% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.09% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.89% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.66% 93.00%
CHEMBL3891 P07384 Calpain 1 81.56% 93.04%
CHEMBL4208 P20618 Proteasome component C5 80.96% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.75% 95.83%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.54% 93.65%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.52% 97.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.30% 94.45%

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 163108014
LOTUS LTS0199072
wikiData Q104970205