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CB1R Allosteric modulator 2

CAT: 0013-GTR19187280-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187280-02Size:50 mg
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Description
CB1R Allosteric Modulator 2 (Compound 18) is a negative allosteric modulator (NAM) of the cannabinoid CB1 receptor. This small molecule is a valuable research tool for investigating CB1R function and allosteric modulation in both in vitro and in vivo studies of the endocannabinoid system.
CAS Number
2513102-64-0
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
N (C1=CC (NC (NC2=CC=C (Cl) C=C2) =O) =CC=C1) C3=CC=C (F) C=C3
Molecular Formula
C19H15ClFN3O
Molecular Weight
355.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CB1R Allosteric modulator 2
CAS Number2513102-64-0
PubChem CID162656027
IUPAC Name1-(4-chlorophenyl)-3-[3-(4-fluoroanilino)phenyl]urea
Molecular FormulaC19H15ClFN3O
Molecular Weight355.8
XLogP4.8
Topological Polar Surface Area53.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity423
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)F
InChI
InChI=1S/C19H15ClFN3O/c20-13-4-8-16(9-5-13)23-19(25)24-18-3-1-2-17(12-18)22-15-10-6-14(21)7-11-15/h1-12,22H,(H2,23,24,25)
InChIKey
DTQSIWVISQQENL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CB1R Allosteric modulator 2
CAS: 2513102-64-0
CID: 162656027
Formula: C19H15ClFN3O
MW: 355.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.8
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass355.0887680
Monoisotopic Mass355.0887680
Topological Polar Surface Area53.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity423
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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