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CB1 antagonist 4

CAT: 0804-HY-112340-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112340-01Size:5 mg
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Description
CB1 antagonist 4 (compound 8) is a peripheral selective cannabinoid receptor type 1 (CB1) receptor antagonist. CB1 antagonist 4 shows limited penetrance to the brain in order to minimize or prevent CNS adverse reactions, and preserves potential antiobesity effects. CB1 antagonist 4 reduces propensity for psychiatric side effects[1][2].
CAS Number
1253641-65-4
UNSPSC
12352005
Target
Cannabinoid Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/cb1-antagonist-4.html
Purity
98.00
Solubility
DMSO : 41.67 mg/mL (ultrasonic)
Smiles
O=C(C1=NN(C2=CC=C(Cl)C=C2Cl)C(C3=CC=C(C#CC4=CC=C(C(F)(F)F)C=C4)S3)=C1CC)NN5CCCCC5
Molecular Formula
C30H25Cl2F3N4OS
Molecular Weight
617.51
References & Citations
[1]Micale V, et al. The Cannabinoid CB1 Antagonist TM38837 With Limited Penetrance to the Brain Shows ReducedFear-Promoting Effects in Mice. Front Pharmacol. 2019 Mar 20;10:207.|[2]Klumpers LE, et al. Peripheral selectivity of the novel cannabinoid receptor antagonist TM38837 in healthy subjects. Br J Clin Pharmacol. 2013 Dec;76 (6) :846-57.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CB1

Chemical Information

TM-38837

a cannabinoid receptor type 1 antagonist

CAS Number1253641-65-4
PubChem CID49779607
IUPAC Name1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
Molecular FormulaC30H25Cl2F3N4OS
Molecular Weight617.5
XLogP9
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity962
SMILES
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
InChIKey
VQOCBFYUDSBDCZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TM-38837
CAS: 1253641-65-4
CID: 49779607
Formula: C30H25Cl2F3N4OS
MW: 617.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.5
XLogP39
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass616.1078225
Monoisotopic Mass616.1078225
Topological Polar Surface Area78.4 Ų
Heavy Atom Count41
Formal Charge0
Complexity962
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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