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SMS2-IN-2

CAT: 0013-GTR19157356-07Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19157356-07Size:25 mg
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Description
SMS2-IN-2 is a potent selective and orally active sphingomyelin synthase 2 (SMS2) inhibitor (IC50s of 100 and 56 μM for SMS2 and SMS1 respectively) . SMS2-IN-2 has anti-chronic inflammatory activity.
CAS Number
2241838-28-6
Product Name Alternative
SMS2 inhibitors
Field of Research
Metabolism Research
Purity
>98% (HPLC)
Solubility
DMSO:250 mg/mL (676.08 mM)
Smiles
Fc1ccc (Cl) c (COc2cccc3onc (Nc4cccnc4) c23) c1
Molecular Formula
C19H13ClFN3O2
Molecular Weight
369.78
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Sms2-IN-2
CAS Number2241838-28-6
PubChem CID134813905
IUPAC Name4-[(2-chloro-5-fluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
Molecular FormulaC19H13ClFN3O2
Molecular Weight369.8
XLogP4.7
Topological Polar Surface Area60.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity461
SMILES
C1=CC2=C(C(=C1)OCC3=C(C=CC(=C3)F)Cl)C(=NO2)NC4=CN=CC=C4
InChI
InChI=1S/C19H13ClFN3O2/c20-15-7-6-13(21)9-12(15)11-25-16-4-1-5-17-18(16)19(24-26-17)23-14-3-2-8-22-10-14/h1-10H,11H2,(H,23,24)
InChIKey
VZWFUUUUCXTDJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sms2-IN-2
CAS: 2241838-28-6
CID: 134813905
Formula: C19H13ClFN3O2
MW: 369.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.8
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass369.0680325
Monoisotopic Mass369.0680325
Topological Polar Surface Area60.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity461
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RPD83828-01SMS2-IN-2
A19568-50SMS2-IN-2 50mg
A19568-2SMS2-IN-2 2mg
A19568-100SMS2-IN-2 100mg
A19568-5SMS2-IN-2 5mg
A19568-1SMS2-IN-2 1mg
A19568-25SMS2-IN-2 25mg
A19568-10SMS2-IN-2 10mg
T12938-01SMS2-IN-1
sc-293384SMS2 (7D10)

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