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LTB4 antagonist 2

CAT: 0013-GTR19219497-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219497-01Size:25 mg
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Description
LTB4 antagonist 2 is a carboxamide-acid small molecule that potently inhibits the leukotriene B4 receptor with an IC50 of 439 nM. This antagonist is a valuable research tool for studying LTB4-mediated inflammatory pathways in both cellular assays and animal models of inflammation.
CAS Number
2929239-85-8
Field of Research
Pharmacology & Drug Discovery
Smiles
C (N (CCC1=CC=CC=C1) C) (=O) C=2OC=3C (OC2C (O) =O) =CC=C (OCC4=CC=CC=C4) C3
Molecular Formula
C26H23NO6
Molecular Weight
445.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

LTB4 antagonist 2
CAS Number2929239-85-8
PubChem CID168355501
IUPAC Name3-[methyl(2-phenylethyl)carbamoyl]-6-phenylmethoxy-1,4-benzodioxine-2-carboxylic acid
Molecular FormulaC26H23NO6
Molecular Weight445.5
XLogP4.5
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity710
SMILES
CN(CCC1=CC=CC=C1)C(=O)C2=C(OC3=C(O2)C=C(C=C3)OCC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C26H23NO6/c1-27(15-14-18-8-4-2-5-9-18)25(28)23-24(26(29)30)32-21-13-12-20(16-22(21)33-23)31-17-19-10-6-3-7-11-19/h2-13,16H,14-15,17H2,1H3,(H,29,30)
InChIKey
NWZDWAHWAOZXKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LTB4 antagonist 2
CAS: 2929239-85-8
CID: 168355501
Formula: C26H23NO6
MW: 445.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass445.15253745
Monoisotopic Mass445.15253745
Topological Polar Surface Area85.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity710
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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