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Cav 3.1 blocker 1

CAT: 0804-HY-156889Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-156889Size:1 Each
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Description
Cav 3.1 blocker 1 (compound 12) is a T-type calcium channel blocker with an IC50value of 160 nM for Cav3.1. Cav 3.1 blocker 1 weakly inhibits Cav 3.2 (IC50 of 5000 nM), and shows no inhibition on Cav 3.3 and Cav 1.2 (IC50 of >10000 nM) [1].
CAS Number
2158201-04-6
UNSPSC
12352005
Target
Calcium Channel
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
O=C(C1=NN(C(C2=CC=CC=C2)=C1C(F)F)C3=CC=C(C=C3)F)NCC4=C(OCC(F)(F)F)C=CC=C4
Molecular Formula
C26H19F6N3O2
Molecular Weight
519.44
References & Citations
[1]Bezençon O, et al. Milestones to the Discovery of T-type Calcium Channel Blockers for the Treatment of Generalized Epilepsies. Chimia (Aarau) . 2017 Oct 25;71 (10) :722-729.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
T-type calcium channel

Chemical Information

Cav 3.1 blocker 1
CAS Number2158201-04-6
PubChem CID145968951
IUPAC Name4-(difluoromethyl)-1-(4-fluorophenyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
Molecular FormulaC26H19F6N3O2
Molecular Weight519.4
XLogP6.5
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity728
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2C3=CC=C(C=C3)F)C(=O)NCC4=CC=CC=C4OCC(F)(F)F)C(F)F
InChI
InChI=1S/C26H19F6N3O2/c27-18-10-12-19(13-11-18)35-23(16-6-2-1-3-7-16)21(24(28)29)22(34-35)25(36)33-14-17-8-4-5-9-20(17)37-15-26(30,31)32/h1-13,24H,14-15H2,(H,33,36)
InChIKey
RJAGHFCAXLPKOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cav 3.1 blocker 1
CAS: 2158201-04-6
CID: 145968951
Formula: C26H19F6N3O2
MW: 519.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.4
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass519.13814583
Monoisotopic Mass519.13814583
Topological Polar Surface Area56.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity728
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

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