FLAVOXATE HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 9C05J6089W
EPA CompTox DTXSID1047784
Parent Compound: FLAVOXATE

Structure

InChI Key XOEVKNFZUQEERE-UHFFFAOYSA-N
Smiles Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl
InChI
InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26ClNO4
Molecular Weight 427.93
AlogP 4.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 59.75
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Phosphodiesterase 4 inhibitor INHIBITOR PubMed PubMed
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
Protein: Phosphodiesterase 7
Description: High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A
Organism : Homo sapiens
Q13946 ENSG00000205268
Protein: Phosphodiesterase 7
Description: cAMP-specific 3',5'-cyclic phosphodiesterase 7B
Organism : Homo sapiens
Q9NP56 ENSG00000171408
Assay Description Organism Bioactivity Reference

Cross References

Resources Reference
ChEBI 5089
ChEMBL CHEMBL1200875
FDA SRS 9C05J6089W
PubChem 441345
SureChEMBL SCHEMBL124540
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