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Efegatran (sulfate)

CAT: 0804-HY-114603A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114603A-01Size:1 mg
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Description
Efegatran (LY 294468) sulfate is an inhibitor for thrombin, which inhibits aggregation of platelets, and exhibits anticoagulant and antithrombotic activities[1].
CAS Number
126721-07-1
Product Name Alternative
LY 294468 (sulfate)
UNSPSC
12352005
Target
Thrombin
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/efegatran-sulfate.html
Smiles
O=C([C@H]1N(CCC1)C([C@H](NC)CC2=CC=CC=C2)=O)N[C@@H](CCCNC(N)=N)C=O.O=S(O)(O)=O
Molecular Formula
C21H34N6O7S
Molecular Weight
514.60
References & Citations
[1]Klootwijk P, et al., Anticoagulant properties, clinical efficacy and safety of efegatran, a direct thrombin inhibitor, in patients with unstable angina. Eur Heart J. 1999 Aug;20 (15) :1101-11.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

L-Prolinamide, N-methyl-D-phenylalanyl-N-((1S)-4-((aminoiminomethyl)amino)-1-formylbutyl)-, sulfate (1:1)
CAS Number126721-07-1
PubChem CID60781
IUPAC Name(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;sulfuric acid
Molecular FormulaC21H34N6O7S
Molecular Weight514.6
Topological Polar Surface Area226
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity683
SMILES
CN[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O.OS(=O)(=O)O
InChI
InChI=1S/C21H32N6O3.H2O4S/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23;1-5(2,3)4/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25);(H2,1,2,3,4)/t16-,17+,18-;/m0./s1
InChIKey
BISKEOIROPAOGY-RXQQAGQTSA-N
Chemical Structure
2D Structure
2D structure of L-Prolinamide, N-methyl-D-phenylalanyl-N-((1S)-4-((aminoiminomethyl)amino)-1-formylbutyl)-, sulfate (1:1)
CAS: 126721-07-1
CID: 60781
Formula: C21H34N6O7S
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass514.22096862
Monoisotopic Mass514.22096862
Topological Polar Surface Area226 Ų
Heavy Atom Count35
Formal Charge0
Complexity683
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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