AZACITIDINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01BC07
UNII M801H13NRU
EPA CompTox DTXSID9020116

Structure

InChI Key NMUSYJAQQFHJEW-KVTDHHQDSA-N
Smiles Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChI
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N4O5
Molecular Weight 244.21
AlogP -3.17
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 143.72
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
DNA (cytosine-5)-methyltransferase 1 inhibitor INHIBITOR DailyMed Wikipedia Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Reader Methyl-lysine/arginine binding protein Tudor domain
- - - - 48
Epigenetic regulator Reader Plant homeodomain
- - - - 48
Epigenetic regulator Writer DNA methyltransferase
- 300 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 96.87-108.45
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 50
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 96.87-108.45
Homo sapiens
510 300-630 - - 48-50
Mus musculus
- 409 - - -

Target Conservation

Protein: DNA (cytosine-5)-methyltransferase 1
Description: DNA (cytosine-5)-methyltransferase 1
Organism : Homo sapiens
P26358 ENSG00000130816

Cross References

Resources Reference
ChEBI 2038
ChEMBL CHEMBL1489
DrugBank DB00928
DrugCentral 25
FDA SRS M801H13NRU
Human Metabolome Database HMDB0015063
Guide to Pharmacology 6796
KEGG C11262
PDB 5AE
PharmGKB PA451996
PubChem 9444
SureChEMBL SCHEMBL3741
ZINC ZINC000003861768
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