TOFIMILAST

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Synonyms
Status
Molecule Category Free-form
UNII 5D7022962A

Structure

InChI Key DHCOPPHTVOXDKU-UHFFFAOYSA-N
Smiles CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2
InChI
InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N5S
Molecular Weight 339.47
AlogP 4.1
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 48.53
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Phosphodiesterase 4 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- 23 - - -
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B
- 13 - - -
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4D
- 13 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
230 13-140 - - -

Target Conservation

Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4A
Organism : Homo sapiens
P27815 ENSG00000065989
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4B
Organism : Homo sapiens
Q07343 ENSG00000184588
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4C
Organism : Homo sapiens
Q08493 ENSG00000105650
Protein: Phosphodiesterase 4
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Organism : Homo sapiens
Q08499 ENSG00000113448

Cross References

Resources Reference
ChEMBL CHEMBL217899
DrugBank DB11681
FDA SRS 5D7022962A
PubChem 9896267
SureChEMBL SCHEMBL230762
ZINC ZINC000000021914
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