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NS3861 fumarate

CAT: 0931-T9450Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T9450Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
216853-60-0
Target
AChR, Others
Related Pathways
Others, Neuroscience
Bioactivity
NS3861 fumarate is an agonist of nicotinic acetylcholine receptors (nAChRs), acting as a partial agonist at α3β4 nAChR and binding with high affinity to heteromeric α3β4 nAChR, with binding Ki values of 0.62, 25, 7.8, 55 nM for α3β4, α3β2, α4β4, α4β2, respectively[1].
Smiles
OC(=O)\C=C\C(O)=O.CN1C2CCC1C=C(C2)c1sccc1Br
Molecular Formula
C16H18BrNO4S
Molecular Weight
400.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

NS3861 (fumarate)
CAS Number216853-60-0
PubChem CID91826078
IUPAC Name3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene;(E)-but-2-enedioic acid
Molecular FormulaC16H18BrNO4S
Molecular Weight400.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity410
SMILES
CN1C2CCC1C=C(C2)C3=C(C=CS3)Br.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C12H14BrNS.C4H4O4/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12;5-3(6)1-2-4(7)8/h4-6,9-10H,2-3,7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
KXBSQPLWTVQFGJ-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of NS3861 (fumarate)
CAS: 216853-60-0
CID: 91826078
Formula: C16H18BrNO4S
MW: 400.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass399.01399
Monoisotopic Mass399.01399
Topological Polar Surface Area106 Ų
Heavy Atom Count23
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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