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ABT-639

CAT: 0804-HY-19721-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-19721-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ABT-639 is a novel, peripherally acting, selective T-type Ca2+ channel blocker.
CAS Number
1235560-28-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Calcium Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/ABT-639.html
Purity
99.32
Solubility
DMSO : 10 mg/mL (ultrasonic; warming)
Smiles
O=S(C1=CC(C(N2C[C@](CCC3)([H])N3CC2)=O)=C(Cl)C=C1F)(NC4=CC=CC=C4F)=O
Molecular Formula
C20H20ClF2N3O3S
Molecular Weight
455.91
Precautions
H302, H315, H319, H335
References & Citations
[1]Jarvis MF, et al. A peripherally acting, selective T-type calcium channel blocker, ABT-639, effectively reduces nociceptive and neuropathic pain in rats. Biochem Pharmacol. 2014 Jun 15;89 (4) :536-44.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
T-type calcium channel

Chemical Information

Abt-639

ABT-639 is under investigation in clinical trial NCT01345045 (A Multicenter Study Comparing the Analgesic Effects and Safety of ABT-639 Compared to Placebo in Subjects With Diabetic Neuropathic Pain).

CAS Number1235560-28-7
PubChem CID46851313
IUPAC Name5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
Molecular FormulaC20H20ClF2N3O3S
Molecular Weight455.9
XLogP3.1
Topological Polar Surface Area78.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity737
SMILES
C1C[C@@H]2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F
InChI
InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1
InChIKey
AGPIHNZOZNKRGT-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of Abt-639
CAS: 1235560-28-7
CID: 46851313
Formula: C20H20ClF2N3O3S
MW: 455.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.9
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass455.0881967
Monoisotopic Mass455.0881967
Topological Polar Surface Area78.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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