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Melagatran

CAT: 0013-GTR19205427-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19205427-02Size:1 ml x 10 mM (in DMSO)
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Description
Melagatran is a synthetic, direct thrombin inhibitor that is orally bioavailable. It exhibits high selectivity for thrombin without requiring cofactors and shows minimal interaction with other coagulation or fibrinolytic enzymes. This makes it a valuable research tool for studying thrombosis in both in vitro assays and in vivo animal models.
CAS Number
159776-70-2
Product Name Alternative
Melagatran, Thrombin
Field of Research
Protein Biochemistry
Purity
98.00% (May vary between batches)
Solubility
DMSO:45 mg/mL (104.77 mM)
Smiles
C ([C@H] (NCC (O) =O) C1CCCCC1) (=O) N2[C@H] (C (NCC3=CC=C (C (=N) N) C=C3) =O) CC2
Molecular Formula
C22H31N5O4
Molecular Weight
429.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Melagatran

Melagatran is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, a serine protease inhibitor and an EC 3.4.21.5 (thrombin) inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a member of azetidines, a secondary amino compound and a non-proteinogenic alpha-amino acid.

CAS Number159776-70-2
PubChem CID183797
IUPAC Name2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
Molecular FormulaC22H31N5O4
Molecular Weight429.5
XLogP-1
Topological Polar Surface Area149
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity671
SMILES
C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O
InChI
InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
InChIKey
DKWNMCUOEDMMIN-PKOBYXMFSA-N
Chemical Structure
2D Structure
2D structure of Melagatran
CAS: 159776-70-2
CID: 183797
Formula: C22H31N5O4
MW: 429.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.5
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass429.23760449
Monoisotopic Mass429.23760449
Topological Polar Surface Area149 Ų
Heavy Atom Count31
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-M208450-5MGMelagatran
T69456-01Melagatran monohydrate
A19083-100Melagatran 100mg
454306-01Melagatran-d11
A19083-25Melagatran 25mg
A19083-5Melagatran 5mg
A19083-50Melagatran 50mg
A19083-1Melagatran 1mg
A19083-10Melagatran 10mg

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