ANAGRELIDE

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Synonyms
Status
Molecule Category Free-form
ATC L01XX35
UNII K9X45X0051
EPA CompTox DTXSID4048305

Structure

InChI Key OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Smiles O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7Cl2N3O
Molecular Weight 256.09
AlogP 1.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 44.7
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A
- 50-82 - - -
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B
- 50-82 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - - 72-117
Homo sapiens
- 50-82 - - -
Oryctolagus cuniculus
270-270 - - - 49-98
Rattus norvegicus
20-800 - - - -

Cross References

Resources Reference
CAS NUMBER 68475-42-3
ChEBI 142290
ChEMBL CHEMBL760
DrugBank DB00261
DrugCentral 209
FDA SRS K9X45X0051
Human Metabolome Database HMDB0014406
Guide to Pharmacology 7114
PharmGKB PA164742986
PubChem 135409400
SureChEMBL SCHEMBL9411
ZINC ZINC000003871541
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