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A 839977

CAT: 0013-GTR19244344-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19244344-01Size:100 mg
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Description
A 839977 is a P2X7 selective antagonist; it blocks BzATP-evoked calcium influx at recombinant human, rat and mouse P2X7 receptors (IC50 values are 20 nM, 42 nM and 150 nM respectively) and reduces inflammatory and neuropathic pain in animal models; the antihyperalgesic effects of P2X7 receptor blockadeare mediated by blocking the release of IL-1beta.
CAS Number
870061-27-1
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (241.98 mM; Ultrasonic)
Smiles
Clc1cccc (c1Cl) -n1nnnc1NCc1ccccc1Oc1ccccn1
Molecular Formula
C19H14Cl2N6O
Molecular Weight
413.26
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

A-839977

a selective P2X7 receptor antagonist, analgesic; structure in first source

CAS Number870061-27-1
PubChem CID53325875
IUPAC Name1-(2,3-dichlorophenyl)-N-[(2-pyridin-2-yloxyphenyl)methyl]tetrazol-5-amine
Molecular FormulaC19H14Cl2N6O
Molecular Weight413.3
XLogP5.1
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity489
SMILES
C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4
InChI
InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
InChIKey
GMVNBKZQJFRFAR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-839977
CAS: 870061-27-1
CID: 53325875
Formula: C19H14Cl2N6O
MW: 413.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.3
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass412.0606145
Monoisotopic Mass412.0606145
Topological Polar Surface Area77.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity489
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

Alternative Products

CatalogName
B2973-5A-839977
MBS5754458A 839977
A21178-100A 839977 100mg
A21178-5A 839977 5mg
A21178-1A 839977 1mg
A21178-50A 839977 50mg
A21178-10A 839977 10mg
A21178-25A 839977 25mg
A21178-2A 839977 2mg
A21178-10mM-DA 839977 10mM * 1mL in DMSO

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