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VU0631019

CAT: 0804-HY-171195Size: 1 EachDry Ice: NoHazardous: No
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Description
VU0631019 is a potent antagonist of 5-HT2B, with the IC50 of 29 nM. VU0631019 is predicted to have very limited potential for brain penetration in human subjects, as is predicted to be substrates for P-gp-mediated efflux in humans[1].
CAS Number
1235656-95-7
UNSPSC
12352005
Target
5-HT Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
O=C(NCC1CCN(CC1)CC2=C(C)OC(C)=C2)NC3=C(Cl)C=CC=C3
Molecular Formula
C20H26ClN3O2
Molecular Weight
375.89
References & Citations
[1]Aaron M Bender, et al. Identification of Potent, Selective, and Peripherally Restricted Serotonin Receptor 2B Antagonists from a High-Throughput Screen. Assay Drug Dev Technol. 2023 Apr;21 (3) :89-96.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
5-HT2 Receptor; α-1 microglobulin

Chemical Information

1-(2-Chlorophenyl)-3-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)urea
CAS Number1235656-95-7
PubChem CID49687226
IUPAC Name1-(2-chlorophenyl)-3-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]urea
Molecular FormulaC20H26ClN3O2
Molecular Weight375.9
XLogP3.7
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity456
SMILES
CC1=CC(=C(O1)C)CN2CCC(CC2)CNC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C20H26ClN3O2/c1-14-11-17(15(2)26-14)13-24-9-7-16(8-10-24)12-22-20(25)23-19-6-4-3-5-18(19)21/h3-6,11,16H,7-10,12-13H2,1-2H3,(H2,22,23,25)
InChIKey
OGJNQNCBXLQLOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Chlorophenyl)-3-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)urea
CAS: 1235656-95-7
CID: 49687226
Formula: C20H26ClN3O2
MW: 375.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.9
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass375.1713548
Monoisotopic Mass375.1713548
Topological Polar Surface Area57.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity456
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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