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Ximelagatran , Thrombin inhibitor, CAS No.192939-46-1, Thrombin inhibitor

COA

Grade & Purity:

Moligand™

Cas Number: 192939-46-1
Molecular Weight: 473.57
PubChem CID: 9574101

In stock

Item Number

X333132

Grouped product items
SKU	Size	Availability	Price
X333132-2.5mg	2.5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$88.90
X333132-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$147.90
X333132-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$256.90
X333132-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$593.90
X333132-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$21,384.90

a direct thrombin inhibitor

View related series

Amino Acid/Protein Metabolism (1836) coagulation factor II，thrombin Inhibitor (10) Metabolic Enzyme/Protease (4860) Thrombin (39)

Basic Description

Synonyms	BBL101508 \| Ximelagatran (JAN/USAN/INN) \| A880297 \| NCGC00183598-02 \| ximelagatran (oxime form) \| ximelagatranum \| SCHEMBL4845 \| Verapamil metabolite D-617 \| AKOS040742831 \| MS-28784 \| H-376/95 \| ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbam
Specifications & Purity	Moligand™
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Thrombin inhibitor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Peptides
        Level6 Dipeptides

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Peptides
Direct Parent	Dipeptides
Alternative Parents	Alpha amino acid esters Alpha amino acid amides Benzene and substituted derivatives Tertiary carboxylic acid amides Amidoximes Secondary carboxylic acid amides Carboxylic acid esters Azetidines Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alpha-dipeptide - Alpha-amino acid ester - Alpha-amino acid amide - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Amidoxime - Tertiary carboxylic acid amide - Amino acid or derivatives - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Amidine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
External Descriptors	ethyl ester - secondary amino compound - carboxamide - azetidines - amidoxime
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

F2 Tclin Prothrombin (1 Activities)

Discover Target: F2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
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
Smiles	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N
Isomeric SMILES	CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N
RTECS	MB9283000
PubChem CID	9574101
Molecular Weight	473.57

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Soluble in chloroform, and methanol.
Refractive Index	n20D1.64 (Predicted)
Melt Point(°C)	70-75° C (lit.)
Molecular Weight	473.600 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	473.264 Da
Monoisotopic Mass	473.264 Da
Topological Polar Surface Area	146.000 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	731.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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