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Cavα2δ1&NET-IN-3

CAT: 0931-T72701-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72701-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2143584-82-9
Target
Others, Calcium Channel
Related Pathways
Membrane transporter/Ion channel, Metabolism, Others
Bioactivity
Cavα2δ1&NET-IN-3 (example 216) is an inhibitor targeting both the α2δ subunit of voltage-gated calcium channels (VGCC) and the noradrenaline transporter (NET), exhibiting inhibitory constants (Ki) ranging from 100 to 500 nM for the human α2δ-1 subunit of the Cav2.2 calcium channel and NET, respectively.
Smiles
O=C1C=2C(=NC(NCC)=NC2)N(C)CCN1C3=CC(O[C@@H](CCNC)C4=CC=CS4)=CC=C3
Molecular Formula
C24H30N6O2S
Molecular Weight
466.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cav|A2|A1&NET-IN-3
CAS Number2143584-82-9
PubChem CID132088914
IUPAC Name2-(ethylamino)-9-methyl-6-[3-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
Molecular FormulaC24H30N6O2S
Molecular Weight466.6
XLogP3.3
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity628
SMILES
CCNC1=NC=C2C(=N1)N(CCN(C2=O)C3=CC(=CC=C3)O[C@@H](CCNC)C4=CC=CS4)C
InChI
InChI=1S/C24H30N6O2S/c1-4-26-24-27-16-19-22(28-24)29(3)12-13-30(23(19)31)17-7-5-8-18(15-17)32-20(10-11-25-2)21-9-6-14-33-21/h5-9,14-16,20,25H,4,10-13H2,1-3H3,(H,26,27,28)/t20-/m0/s1
InChIKey
JRMKRCWDAUYJRA-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Cav|A2|A1&NET-IN-3
CAS: 2143584-82-9
CID: 132088914
Formula: C24H30N6O2S
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass466.21509539
Monoisotopic Mass466.21509539
Topological Polar Surface Area111 Ų
Heavy Atom Count33
Formal Charge0
Complexity628
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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Alternative Products

CatalogName
HY-148866Cavα2δ1&NET-IN-3
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HY-132932Cavα2δ-IN-1
HY-147639Cav 2.2/3.2 blocker 1
C40053-01CaVα2δ3 Antibody
GTR19185308-01Cav 3.2 inhibitor 3
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