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S-MGB-234 (TFA)

CAT: 0804-HY-145287ASize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145287ASize:1 Each
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Description
S-MGB-234 TFA is a minor groove binder used for African Animal Trypanosomiasis (AAT) . S-MGB-234 exhibits excellent in vitro activity against the primary pathogens of AAT: Trypanosoma congolense and Trypanosoma vivax. S-MGB-234 TFA does not show cross-resistance with current diamidine active molecules and is not internalized via the transporters used by diamidines[1].
CAS Number
1970223-54-1
UNSPSC
12352005
Target
DNA/RNA Synthesis; Parasite
Type
Reference compound
Related Pathways
Anti-infection; Cell Cycle/DNA Damage
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/s-mgb-234-tfa.html
Smiles
O=C(C1=CC=C(/C=C/C2=CC=C(OC)C=C2)N=C1)NC3=CN(C)C(C(NC4=CN(C)C(C(NCCC(N)=N)=O)=C4)=O)=C3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Molecular Formula
C34H34F6N8O8
Molecular Weight
796.67
References & Citations
[1]Giordani F, et al. Novel Minor Groove Binders Cure Animal African Trypanosomiasis in an in Vivo Mouse Model [published correction appears in J Med Chem. 2021 Dec 23;64 (24) :18236]. J Med Chem. 2019;62 (6) :3021-3035.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

S-MGB-234 bis-TFA salt
CAS Number1970223-54-1
PubChem CID154731859
IUPAC NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC34H34F6N8O8
Molecular Weight796.7
Topological Polar Surface Area244
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count56
Formal Charge0
Complexity1070
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)C3=CN=C(C=C3)/C=C/C4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C30H32N8O4.2C2HF3O2/c1-37-18-23(14-25(37)29(40)33-13-12-27(31)32)36-30(41)26-15-22(17-38(26)2)35-28(39)20-7-9-21(34-16-20)8-4-19-5-10-24(42-3)11-6-19;2*3-2(4,5)1(6)7/h4-11,14-18H,12-13H2,1-3H3,(H3,31,32)(H,33,40)(H,35,39)(H,36,41);2*(H,6,7)/b8-4+;;
InChIKey
DXYFFMSFQRKJCY-ZDTICIBISA-N
Chemical Structure
2D Structure
2D structure of S-MGB-234 bis-TFA salt
CAS: 1970223-54-1
CID: 154731859
Formula: C34H34F6N8O8
MW: 796.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight796.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass796.24037905
Monoisotopic Mass796.24037905
Topological Polar Surface Area244 Ų
Heavy Atom Count56
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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