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N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)-2-(prop-1-en-2-ylamino)propanamide

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 63f742a5-07b7-4dbf-b434-63fbb9df1c00
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides
IUPAC Name N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)-2-(prop-1-en-2-ylamino)propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H33N7O5/c1-14(2)29-17(10-15-6-8-16(36-5)9-7-15)24(35)30-19-18(11-33)37-25(21(19)34)32-13-28-20-22(31(3)4)26-12-27-23(20)32/h6-9,12-13,17-19,21,25,29,33-34H,1,10-11H2,2-5H3,(H,30,35)
InChI Key KGPYBBDITORWHJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H33N7O5
Molecular Weight 511.60 g/mol
Exact Mass 511.25431718 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)-2-(prop-1-en-2-ylamino)propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8762 87.62%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3598 35.98%
OATP2B1 inhibitior - 0.7160 71.60%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.9232 92.32%
OCT2 inhibitior - 0.8779 87.79%
BSEP inhibitior + 0.8799 87.99%
P-glycoprotein inhibitior - 0.6282 62.82%
P-glycoprotein substrate + 0.8765 87.65%
CYP3A4 substrate + 0.6802 68.02%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7934 79.34%
CYP3A4 inhibition - 0.5895 58.95%
CYP2C9 inhibition - 0.8222 82.22%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.7403 74.03%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7877 78.77%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5607 56.07%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3764 37.64%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.7053 70.53%
skin sensitisation - 0.8519 85.19%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.4635 46.35%
Acute Oral Toxicity (c) III 0.6656 66.56%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.6272 62.72%
Thyroid receptor binding + 0.6376 63.76%
Glucocorticoid receptor binding + 0.7960 79.60%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.6011 60.11%
Honey bee toxicity - 0.7375 73.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.6847 68.47%

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 99.60% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.26% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.88% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.45% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.23% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.17% 91.11%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 88.80% 94.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.11% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.90% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.36% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.88% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.22% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.77% 95.83%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.75% 82.86%
CHEMBL2535 P11166 Glucose transporter 82.66% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 82.15% 91.19%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.12% 87.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.00% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.61% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.34% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.07% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.06% 93.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.86% 80.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.75% 97.53%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.35% 97.86%

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 163110410
LOTUS LTS0091640
wikiData Q105140915