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NOD1/2 antagonist-1

CAT: 0013-GTR19212760-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212760-01Size:1 mg
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Description
This dual NOD1/NOD2 antagonist exhibits IC50 values of 1.13 μM and 0.77 μM, respectively, with a half-life of 67.6 minutes. It is a valuable research tool for studying innate immune signaling and has been shown in research to enhance the antitumor effects of chemotherapeutics like paclitaxel in experimental models.
CAS Number
2704623-69-6
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery; Cell Biology, Signal Transduction
Purity
99.69% (May vary between batches)
Solubility
DMSO:25 mg/mL (37.71 mM) ; H2O:< 1 mg/mL (insoluble)
Smiles
O=C (NCCCOC1=CC=C (C=C1) C (F) (F) F) C2=CC=3N=CN (C (=O) C3C=C2C=4C=CC=C (Cl) C4) CC (=O) N5CCCC (F) (F) C5
Molecular Formula
C32H28ClF5N4O4
Molecular Weight
663.03
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

NOD1/2 antagonist-1
CAS Number2704623-69-6
PubChem CID156788057
IUPAC Name6-(3-chlorophenyl)-3-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-4-oxo-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide
Molecular FormulaC32H28ClF5N4O4
Molecular Weight663.0
XLogP6
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity1120
SMILES
C1CC(CN(C1)C(=O)CN2C=NC3=CC(=C(C=C3C2=O)C4=CC(=CC=C4)Cl)C(=O)NCCCOC5=CC=C(C=C5)C(F)(F)F)(F)F
InChI
InChI=1S/C32H28ClF5N4O4/c33-22-5-1-4-20(14-22)24-15-26-27(40-19-42(30(26)45)17-28(43)41-12-2-10-31(34,35)18-41)16-25(24)29(44)39-11-3-13-46-23-8-6-21(7-9-23)32(36,37)38/h1,4-9,14-16,19H,2-3,10-13,17-18H2,(H,39,44)
InChIKey
PWUKTCOWFUUYOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NOD1/2 antagonist-1
CAS: 2704623-69-6
CID: 156788057
Formula: C32H28ClF5N4O4
MW: 663.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight663.0
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass662.1719239
Monoisotopic Mass662.1719239
Topological Polar Surface Area91.3 Ų
Heavy Atom Count46
Formal Charge0
Complexity1120
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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