DECITABINE

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Trade Names
Synonyms
DAC
Status
Molecule Category Free-form
ATC L01BC08
UNII 776B62CQ27
EPA CompTox DTXSID7030432

Structure

InChI Key XAUDJQYHKZQPEU-KVQBGUIXSA-N
Smiles Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChI
InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N4O4
Molecular Weight 228.21
AlogP -2.14
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 123.49
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Mechanism of Action Action Reference
DNA (cytosine-5)-methyltransferase 1 inhibitor INHIBITOR DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Writer DNA methyltransferase
- 30 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 30 - - 50-80
Mus musculus
- 393 - - -

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 50131
ChEMBL CHEMBL1201129
DrugBank DB01262
DrugCentral 790
FDA SRS 776B62CQ27
Human Metabolome Database HMDB0015391
Guide to Pharmacology 6805
KEGG D03665
PharmGKB PA164749631
PubChem 451668
SureChEMBL SCHEMBL4006
ZINC ZINC000016929327
CONTENTS