Products for Research Use Only
RegisterLogin

Ximelagatran 1mg

CAT: 0628-A12509-1Size: 1 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0628-A12509-1Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
192939-46-1

Chemical Information

Ximelagatran

Ximelagatran is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, a serine protease inhibitor and an EC 3.4.21.5 (thrombin) inhibitor. It is a secondary carboxamide, a tertiary carboxamide, an ethyl ester, a carboxamide, a member of azetidines, a secondary amino compound and an amidoxime. It is functionally related to a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form).

CAS Number192939-46-1
PubChem CID9574101
IUPAC Nameethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
Molecular FormulaC24H35N5O5
Molecular Weight473.6
XLogP2.2
Topological Polar Surface Area146
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity731
SMILES
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N
InChI
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
InChIKey
ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Chemical Structure
2D Structure
2D structure of Ximelagatran
CAS: 192939-46-1
CID: 9574101
Formula: C24H35N5O5
MW: 473.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.6
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass473.26381923
Monoisotopic Mass473.26381923
Topological Polar Surface Area146 Ų
Heavy Atom Count34
Formal Charge0
Complexity731
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

Related Products

CatalogName
A12509-5Ximelagatran 5mg
A12509-50Ximelagatran 50mg
A12509-2Ximelagatran 2mg
A12509-100Ximelagatran 100mg
A12509-25Ximelagatran 25mg
A12509-10Ximelagatran 10mg
A12509-10mM-DXimelagatran 10mM * 1mL in DMSO
A24470-1Zoracopan 1mg
A24247-1AZA197 1mg
A24441-1GSK8814 1mg

Alternative Products

CatalogName
FX28738-01Ximelagatran

Popular Products