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S3226

CAT: 0931-T205457-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T205457-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
215183-03-2
Target
Sodium Channel
Related Pathways
Membrane transporter/Ion channel
Bioactivity
S3226 is an inhibitor of Na+/H+ exchanger 3 (NHE3), with an IC50 of 0.2 μmol/L in rat fibroblasts transfected with NHE3. It exhibits protective effects in a rat model of ischemic acute renal failure.
Smiles
O=C(C(C)=CC1=CC=C(C)C=C1C=C(C)C(NC(N)=N)=O)NC(N)=N.Cl.Cl
Molecular Formula
C17H24Cl2N6O2
Molecular Weight
415.317
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(2-(3-guanidino-2-methyl-3-oxo-propenyl)-5-methylphenyl)-N-isopropylidene-2-methyl-acrylamide dihydrochloride

inhibitor of Na+/H+ exchanger subtype 3; structure in first source

CAS Number215183-03-2
PubChem CID137313644
IUPAC Name(E)-N-(diaminomethylidene)-3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-4-methylphenyl]-2-methylprop-2-enamide;dihydrochloride
Molecular FormulaC17H24Cl2N6O2
Molecular Weight415.3
Topological Polar Surface Area163
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity640
SMILES
CC1=CC(=C(C=C1)/C=C(\C)/C(=O)N=C(N)N)/C=C(\C)/C(=O)N=C(N)N.Cl.Cl
InChI
InChI=1S/C17H22N6O2.2ClH/c1-9-4-5-12(7-10(2)14(24)22-16(18)19)13(6-9)8-11(3)15(25)23-17(20)21;;/h4-8H,1-3H3,(H4,18,19,22,24)(H4,20,21,23,25);2*1H/b10-7+,11-8+;;
InChIKey
KFFCDWFEJMZQKK-VHZUSOFISA-N
Chemical Structure
2D Structure
2D structure of 3-(2-(3-guanidino-2-methyl-3-oxo-propenyl)-5-methylphenyl)-N-isopropylidene-2-methyl-acrylamide dihydrochloride
CAS: 215183-03-2
CID: 137313644
Formula: C17H24Cl2N6O2
MW: 415.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass414.1337794
Monoisotopic Mass414.1337794
Topological Polar Surface Area163 Ų
Heavy Atom Count27
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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