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Apremilast, (+/-) -

CAT: 0013-GTR19201927-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201927-01Size:25 mg
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Description
Apremilast is an orally active, small molecule phosphodiesterase 4 (PDE4) inhibitor. It is used in research on psoriatic arthritis and other inflammatory conditions, with applications in both in vitro cellular assays and in vivo animal models to study PDE4-mediated signaling pathways.
CAS Number
253168-86-4
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
CCOc1cc (ccc1OC) C (CS (C) (=O) =O) N1C (=O) c2cccc (NC (C) =O) c2C1=O
Molecular Formula
C22H24N2O7S
Molecular Weight
460.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Apremilast, (+-)-

See also: Apremilast (annotation moved to).

CAS Number253168-86-4
PubChem CID10151715
IUPAC NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
Molecular FormulaC22H24N2O7S
Molecular Weight460.5
XLogP1.8
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity825
SMILES
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
InChI
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)
InChIKey
IMOZEMNVLZVGJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apremilast, (+-)-
CAS: 253168-86-4
CID: 10151715
Formula: C22H24N2O7S
MW: 460.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.5
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass460.13042228
Monoisotopic Mass460.13042228
Topological Polar Surface Area127 Ų
Heavy Atom Count32
Formal Charge0
Complexity825
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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