ZALCITABINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AF03
UNII 6L3XT8CB3I
EPA CompTox DTXSID0023747

Structure

InChI Key WREGKURFCTUGRC-POYBYMJQSA-N
Smiles Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChI
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N3O3
Molecular Weight 211.22
AlogP -0.5
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 90.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
31 - - 51 -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CXC chemokine receptor
88 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
16-994 22-125 - - 50-99.88
Human immunodeficiency virus
300 - - - -
Human immunodeficiency virus 1
1-910 130-200 - 51 -
Human immunodeficiency virus 2
690 - - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
400-880 500 - - -
Mycobacterium avium
- - - - 0
Mycobacterium bovis BCG
- - - - 0
Mycobacterium tuberculosis
- - - - 0

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
South Africa

Cross References

Resources Reference
ChEBI 10101
ChEMBL CHEMBL853
DrugBank DB00943
DrugCentral 2856
FDA SRS 6L3XT8CB3I
Human Metabolome Database HMDB0015078
Guide to Pharmacology 4828
KEGG C07207
PharmGKB PA451950
PubChem 24066
SureChEMBL SCHEMBL3598
ZINC ZINC000000039906
CONTENTS