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SEH-IN-12

CAT: 0804-HY-123759Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-123759Size:1 Each
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Description
SEH-IN-12 is a potent soluble epoxide hydrolase (sEH) inhibitor with the property of inhibiting sEH activity. sEH-IN-12 was successfully used in the construction and selection of small molecule libraries, showing excellent biological activity. The development of sEH-IN-12 provides a new tool for drug discovery targeting sEH[1].
CAS Number
1883803-09-5
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/seh-in-12.html
Smiles
O=C(C1=CN=C(C=C1)C2=CC=CC(C(NC3CCCCC3)=O)=C2)N(C)CCN4N=CC=C4
Molecular Formula
C25H29N5O2
Molecular Weight
431.53
References & Citations
[1]Encoded Library Synthesis Using Chemical Ligation and the Discovery of sEH Inhibitors from a 334-Million Member Library
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

sEH-IN-12
CAS Number1883803-09-5
PubChem CID118902251
IUPAC Name6-[3-(cyclohexylcarbamoyl)phenyl]-N-methyl-N-(2-pyrazol-1-ylethyl)pyridine-3-carboxamide
Molecular FormulaC25H29N5O2
Molecular Weight431.5
XLogP3
Topological Polar Surface Area80.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity623
SMILES
CN(CCN1C=CC=N1)C(=O)C2=CN=C(C=C2)C3=CC(=CC=C3)C(=O)NC4CCCCC4
InChI
InChI=1S/C25H29N5O2/c1-29(15-16-30-14-6-13-27-30)25(32)21-11-12-23(26-18-21)19-7-5-8-20(17-19)24(31)28-22-9-3-2-4-10-22/h5-8,11-14,17-18,22H,2-4,9-10,15-16H2,1H3,(H,28,31)
InChIKey
WHWMQARWVOOSFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of sEH-IN-12
CAS: 1883803-09-5
CID: 118902251
Formula: C25H29N5O2
MW: 431.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass431.23212518
Monoisotopic Mass431.23212518
Topological Polar Surface Area80.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity623
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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