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Lefradafiban

CAT: 0127-BUP03145-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03145-02Size:10 mg
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CAS Number
149503-79-7
Synonyms
BIBU 104, BIBU104, BIBU-104
Purity
=95%
Smiles
C(NC(OC)=O)(=N)C1=CC=C(C=C1)C2=CC=C(OC[C@@H]3C[C@@H](CC(OC)=O)C(=O)N3)C=C2

Chemical Information

Lefradafiban

Lefradafiban is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a methyl ester and a member of pyrrolidin-2-ones. It is functionally related to a fradafiban.

CAS Number149503-79-7
PubChem CID9576916
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
Molecular FormulaC23H25N3O6
Molecular Weight439.5
XLogP2.7
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity696
SMILES
COC(=O)C[C@@H]1C[C@H](NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N
InChI
InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1
InChIKey
PGCFXITVMNNKON-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of Lefradafiban
CAS: 149503-79-7
CID: 9576916
Formula: C23H25N3O6
MW: 439.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass439.17433553
Monoisotopic Mass439.17433553
Topological Polar Surface Area129 Ų
Heavy Atom Count32
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-10308-01Lefradafiban

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