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XE991 dihydrochloride

CAT: 1568-C09001Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C09001Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
122955-13-9
Synonyms
LS190926 dihydrochloride
SKU
C09001-25mg
Target
Potassium Channel
Applications
Transmembrane Transporters
Smiles
Cl.Cl.O=C1C2=CC=CC=C2C (CC3=CC=NC=C3) (CC4=CC=NC=C4) C5=CC=CC=C15
Molecular Formula
C26H22Cl2N2O
Additionnal Information
XE 991 (LS190926) dihydrochloride is a blocker of Kv7 (KCNQ) channels that potently inhibits KCNQ1 (Kv7.1), KCNQ2 (Kv7.2), KCNQ2 + KCNQ3 (Kv7.3) channel, and M-current with IC50 of 0.75 μM, 0.71 μM, 0.6 μM, and 0.98 μM, respectively.
Storage Conditions
3 years -20°C powder

Chemical Information

XE 991 dihydrochloride
CAS Number122955-13-9
PubChem CID45073462
IUPAC Name10,10-bis(pyridin-4-ylmethyl)anthracen-9-one;dihydrochloride
Molecular FormulaC26H22Cl2N2O
Molecular Weight449.4
Topological Polar Surface Area42.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity515
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl
InChI
InChI=1S/C26H20N2O.2ClH/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25;;/h1-16H,17-18H2;2*1H
InChIKey
WOGWMARIFDNZON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of XE 991 dihydrochloride
CAS: 122955-13-9
CID: 45073462
Formula: C26H22Cl2N2O
MW: 449.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass448.1109187
Monoisotopic Mass448.1109187
Topological Polar Surface Area42.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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