anagrelide   Click here for help

GtoPdb Ligand ID: 7114

Synonyms: Agrylin® | BL-4162a | Xagrid®
Approved drug
anagrelide is an approved drug (FDA (1997), EMA (2004))
Compound class: Synthetic organic
Comment: Anagrelide is a phosphodiesterase inhibitor with antiplatelet activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 48.19
Molecular weight 255
XLogP 2.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1=NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl
Isomeric SMILES OC1=NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl
InChI InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
InChI Key OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphodiesterase 3A Primary target of this compound Hs Inhibitor Inhibition 7.1 – 7.3 pIC50 - 1-3
pIC50 7.1 – 7.3 (IC50 8.2x10-8 – 5.4x10-8 M) [1-3]