GEMCITABINE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII U347PV74IL
EPA CompTox DTXSID3047849
Parent Compound: GEMCITABINE

Structure

InChI Key OKKDEIYWILRZIA-OSZBKLCCSA-N
Smiles Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChI
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12ClF2N3O4
Molecular Weight 299.66
AlogP -1.29
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 110.6
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
DNA polymerase (alpha/delta/epsilon) inhibitor INHIBITOR DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.13-11.9 - - -

Cross References

Resources Reference
ChEBI 31647
ChEMBL CHEMBL1637
FDA SRS U347PV74IL
PubChem 60749
SureChEMBL SCHEMBL4366
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