PENTOSTATIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01XX08
UNII 395575MZO7
EPA CompTox DTXSID2023436

Structure

InChI Key FPVKHBSQESCIEP-JQCXWYLXSA-N
Smiles OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChI
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16N4O4
Molecular Weight 268.27
AlogP -1.18
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 112.13
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Adenosine deaminase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 0.0001-8.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.026-0.5 -
Mus musculus
- 250 - - -
Plasmodium falciparum
- - - 0.038-8.2 -

Target Conservation

Protein: Adenosine deaminase
Description: Adenosine deaminase
Organism : Homo sapiens
P00813 ENSG00000196839

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1580
DrugBank DB00552
DrugCentral 2098
FDA SRS 395575MZO7
Human Metabolome Database HMDB0014692
Guide to Pharmacology 4805
KEGG C02267
PDB DCF
PharmGKB PA450863
PubChem 439693
SureChEMBL SCHEMBL2817
ZINC ZINC000003806262
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