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CB1 inverse agonist 1

CAT: 0931-T10694-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10694-01Size:1 mg
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CAS Number
852315-00-5
Target
Cannabinoid Receptor
Related Pathways
GPCR/G Protein
Purity
0.9992
Bioactivity
CB1 inverse agonist 1 (MRL-650) is an orally active and selective CB1 agonist. The IC50s for CB1 and CB2 are 7.5 nM and 4100 nM, respectively. CB1 inverse agonist 1 shows anorexigenic effects.
Smiles
N(C(C)=O)C=1C=2C(=NC(=C(C2)C3=CC=C(Cl)C=C3)C4=C(Cl)C=C(Cl)C=C4)N(C)C(=O)C1C(C)=O
Molecular Formula
C25H18Cl3N3O3
Molecular Weight
514.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Naphthyridinone
CAS Number852315-00-5
PubChem CID11386747
IUPAC NameN-[3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-methyl-2-oxo-1,8-naphthyridin-4-yl]acetamide
Molecular FormulaC25H18Cl3N3O3
Molecular Weight514.8
XLogP5.3
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity858
SMILES
CC(=O)C1=C(C2=CC(=C(N=C2N(C1=O)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl)NC(=O)C
InChI
InChI=1S/C25H18Cl3N3O3/c1-12(32)21-23(29-13(2)33)19-11-18(14-4-6-15(26)7-5-14)22(30-24(19)31(3)25(21)34)17-9-8-16(27)10-20(17)28/h4-11H,1-3H3,(H,29,33)
InChIKey
VHSIAYLBCLUAFT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Naphthyridinone
CAS: 852315-00-5
CID: 11386747
Formula: C25H18Cl3N3O3
MW: 514.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.8
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass513.041375
Monoisotopic Mass513.041375
Topological Polar Surface Area79.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity858
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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