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Elzasonan (citrate)

CAT: 0804-HY-101558ASize: 1 EachDry Ice: NoHazardous: No
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Description
Elzasonan citrate (CP-448187 citrate) is a 5-hydroxytryptamine1B receptor antagonist. Elzasonan is used in research on depression[1].
CAS Number
361343-20-6
UNSPSC
12352005
Target
5-HT Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
O=C1N(C2=CC=C(Cl)C(Cl)=C2)CCS/C1=C\C3=CC=CC=C3N4CCN(C)CC4.O=C(CC(C(O)=O)(O)CC(O)=O)O
Molecular Formula
C28H31Cl2N3O8S
Molecular Weight
640.53
References & Citations
[1]Kamel A, et al. Metabolism, pharmacokinetics, and excretion of the 5-hydroxytryptamine1b receptor antagonist elzasonan in humans. Drug Metab Dispos. 2010 Nov;38 (11) :1984-99.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Elzasonan Citrate

See also: Elzasonan (has active moiety).

CAS Number361343-20-6
PubChem CID6506050
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC28H31Cl2N3O8S
Molecular Weight640.5
Topological Polar Surface Area184
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity838
SMILES
CN1CCN(CC1)C2=CC=CC=C2/C=C\3/C(=O)N(CCS3)C4=CC(=C(C=C4)Cl)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C22H23Cl2N3OS.C6H8O7/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7,14-15H,8-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b21-14-;
InChIKey
FIXQLYVNGQBUAP-UXTSPRGOSA-N
Chemical Structure
2D Structure
2D structure of Elzasonan Citrate
CAS: 361343-20-6
CID: 6506050
Formula: C28H31Cl2N3O8S
MW: 640.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight640.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass639.1208915
Monoisotopic Mass639.1208915
Topological Polar Surface Area184 Ų
Heavy Atom Count42
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes