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Atagabalin

CAT: 0013-GTR19195624-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195624-03Size:100 mg
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Description
Atagabalin (PD 0200390) is a gabapentin-related gabamimetic that binds to α2δ calcium channel subunits. Its development for insomnia was discontinued after unsatisfactory clinical trials. This small molecule remains a research tool for studying calcium channel modulation in neurological models.
CAS Number
223445-75-8
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (C (O) =O) [C@]1 (CN) C[C@H] (C) [C@@H] (C) C1
Molecular Formula
C10H19NO2
Molecular Weight
185.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Atagabalin

Atagabalin is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.

CAS Number223445-75-8
PubChem CID9794485
IUPAC Name2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid
Molecular FormulaC10H19NO2
Molecular Weight185.26
XLogP-1.3
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity193
SMILES
C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN
InChI
InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKey
IUVMAUQEZFTTFB-YUMQZZPRSA-N
Chemical Structure
2D Structure
2D structure of Atagabalin
CAS: 223445-75-8
CID: 9794485
Formula: C10H19NO2
MW: 185.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.26
XLogP3-1.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass185.141578849
Monoisotopic Mass185.141578849
Topological Polar Surface Area63.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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