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2-acetamido-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-methylpentanamide

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 d62a0d40-aecf-4463-a261-9b688eb251cd
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides
IUPAC Name 2-acetamido-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-methylpentanamide
SMILES (Canonical) CC(C)CC(C(=O)NC1C(OC(C1O)N2C=NC3=C2N=CN=C3N(C)C)CO)NC(=O)C
SMILES (Isomeric) CC(C)CC(C(=O)NC1C(OC(C1O)N2C=NC3=C2N=CN=C3N(C)C)CO)NC(=O)C
InChI InChI=1S/C20H31N7O5/c1-10(2)6-12(24-11(3)29)19(31)25-14-13(7-28)32-20(16(14)30)27-9-23-15-17(26(4)5)21-8-22-18(15)27/h8-10,12-14,16,20,28,30H,6-7H2,1-5H3,(H,24,29)(H,25,31)
InChI Key HZBZNXDUICPOEH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H31N7O5
Molecular Weight 449.50 g/mol
Exact Mass 449.23866711 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.82
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-acetamido-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7800 78.00%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3691 36.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8455 84.55%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.4695 46.95%
P-glycoprotein inhibitior - 0.6259 62.59%
P-glycoprotein substrate + 0.8270 82.70%
CYP3A4 substrate + 0.6350 63.50%
CYP2C9 substrate + 0.6110 61.10%
CYP2D6 substrate - 0.8563 85.63%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.8806 88.06%
CYP2C19 inhibition - 0.9319 93.19%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8944 89.44%
CYP2C8 inhibition - 0.7552 75.52%
CYP inhibitory promiscuity - 0.9821 98.21%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5980 59.80%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9631 96.31%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5819 58.19%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8657 86.57%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.5567 55.67%
Acute Oral Toxicity (c) III 0.6512 65.12%
Estrogen receptor binding + 0.6625 66.25%
Androgen receptor binding - 0.4828 48.28%
Thyroid receptor binding + 0.5752 57.52%
Glucocorticoid receptor binding + 0.5933 59.33%
Aromatase binding + 0.5796 57.96%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8204 82.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.7369 73.69%

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 99.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.77% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.99% 93.10%
CHEMBL4040 P28482 MAP kinase ERK2 94.62% 83.82%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.31% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.60% 99.17%
CHEMBL3589 P55263 Adenosine kinase 91.12% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.29% 93.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.08% 95.64%
CHEMBL237 P41145 Kappa opioid receptor 89.59% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 89.52% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.88% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.28% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.66% 96.90%
CHEMBL3308 P55212 Caspase-6 86.38% 97.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.83% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 85.37% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.76% 91.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.76% 95.83%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.35% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.00% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.67% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.65% 99.23%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.51% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.22% 94.33%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.16% 88.84%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.27% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.16% 80.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.51% 97.86%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.07% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.92% 98.46%
CHEMBL5028 O14672 ADAM10 80.31% 97.50%

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 163109543
LOTUS LTS0186546
wikiData Q105035600