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Aplysamine-1

CAT: 0804-HY-117500Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-117500Size:1 Each
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Description
Aplysamine-1 acts as an antagonist for the histamine H3 receptor.
CAS Number
159026-30-9
UNSPSC
12352005
Target
Histamine Receptor
Type
Natural Products
Related Pathways
GPCR/G Protein; Immunology/Inflammation; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/aplysamine-1.html
Smiles
BrC1=C(OCCCN(C)C)C(Br)=CC(CCN(C)C)=C1
Molecular Formula
C15H24Br2N2O
Molecular Weight
408.17
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Aplysamine-1

from sponge Aplysia sp.; structure in first source

CAS Number159026-30-9
PubChem CID362025
IUPAC Name3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
Molecular FormulaC15H24Br2N2O
Molecular Weight408.17
XLogP4
Topological Polar Surface Area15.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count20
Formal Charge0
Complexity252
SMILES
CN(C)CCCOC1=C(C=C(C=C1Br)CCN(C)C)Br
InChI
InChI=1S/C15H24Br2N2O/c1-18(2)7-5-9-20-15-13(16)10-12(11-14(15)17)6-8-19(3)4/h10-11H,5-9H2,1-4H3
InChIKey
LWENJEAGCYZOBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aplysamine-1
CAS: 159026-30-9
CID: 362025
Formula: C15H24Br2N2O
MW: 408.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.17
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass408.02349
Monoisotopic Mass406.02554
Topological Polar Surface Area15.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity252
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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