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Davalomilast

CAT: 0931-T211474-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T211474-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2379980-45-5
Target
PDE
Related Pathways
Metabolism
Bioactivity
Davalomilast (Example 100) is a PDE4 inhibitor exhibiting anti-inflammatory properties. It is applicable in research related to autoimmune diseases and dermatology.
Smiles
O(C1=C(OC(F)F)C=CC(/C=C/N2C(C)=CC(=O)C=C2C)=C1)[C@@H]3CCSC3
Molecular Formula
C20H21F2NO3S
Molecular Weight
393.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Davalomilast
CAS Number2379980-45-5
PubChem CID151383614
IUPAC Name1-[(E)-2-[4-(difluoromethoxy)-3-[(3R)-thiolan-3-yl]oxyphenyl]ethenyl]-2,6-dimethylpyridin-4-one
Molecular FormulaC20H21F2NO3S
Molecular Weight393.4
XLogP4.7
Topological Polar Surface Area64.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity613
SMILES
CC1=CC(=O)C=C(N1/C=C/C2=CC(=C(C=C2)OC(F)F)O[C@@H]3CCSC3)C
InChI
InChI=1S/C20H21F2NO3S/c1-13-9-16(24)10-14(2)23(13)7-5-15-3-4-18(26-20(21)22)19(11-15)25-17-6-8-27-12-17/h3-5,7,9-11,17,20H,6,8,12H2,1-2H3/b7-5+/t17-/m1/s1
InChIKey
OSYBYWBWSUYNBA-QQOXCAACSA-N
Chemical Structure
2D Structure
2D structure of Davalomilast
CAS: 2379980-45-5
CID: 151383614
Formula: C20H21F2NO3S
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass393.12102103
Monoisotopic Mass393.12102103
Topological Polar Surface Area64.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19263854-01Davalomilast

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