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Metofenazate difumarate

CAT: 0013-GTR19210767-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210767-01Size:25 mg
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Description
Metofenazate difumarate is a selective calmodulin antagonist used in biochemical research. It is applied in vitro to study calcium/calmodulin-dependent enzyme pathways and has been utilized in vivo within animal models investigating smooth muscle function and vascular physiology.
CAS Number
522-23-6
Field of Research
Pharmacology & Drug Discovery
Smiles
OC (/C=C/C (O) =O) =O.O=C (C1=CC (OC) =C (C (OC) =C1) OC) OCCN (CC2) CCN2CCCN3C4=CC (Cl) =CC=C4SC5=CC=CC=C53.OC (/C=C/C (O) =O) =O
Molecular Formula
C39H44ClN3O13S
Molecular Weight
830.3
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Metofenazate difumarate
CAS Number522-23-6
PubChem CID6433198
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
Molecular FormulaC39H44ClN3O13S
Molecular Weight830.3
Topological Polar Surface Area238
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Heavy Atom Count57
Formal Charge0
Complexity926
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=C(SC5=CC=CC=C35)C=CC(=C4)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C31H36ClN3O5S.2C4H4O4/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35;2*5-3(6)1-2-4(7)8/h4-5,7-10,19-21H,6,11-18H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKey
ZDTAJBBRWBBHSZ-LVEZLNDCSA-N
Chemical Structure
2D Structure
2D structure of Metofenazate difumarate
CAS: 522-23-6
CID: 6433198
Formula: C39H44ClN3O13S
MW: 830.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight830.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Exact Mass829.2283373
Monoisotopic Mass829.2283373
Topological Polar Surface Area238 Ų
Heavy Atom Count57
Formal Charge0
Complexity926
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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