Melagatran
TL;DR: Melagatran (CAS 159776-70-2) is a chemical compound with molecular formula C22H31N5O4 and molecular weight 429.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
Also Known As: Melagatran, Exanta, melagatranum, Melagatran [INN], Melagatran D11
| Molecular Formula | C22H31N5O4 |
|---|---|
| Molecular Weight | 429.24 g/mol |
| LogP | -1.0 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 429.2376 |
| Heavy Atoms | 31 |
| Complexity | 671.0 |
Chemical Identifiers
| CAS Number | 159776-70-2 |
|---|---|
| SMILES | C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O |
| InChIKey | DKWNMCUOEDMMIN-PKOBYXMFSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Melagatran (CAS 159776-70-2), with molecular formula C22H31N5O4 and molecular weight 429.24 g/mol. IUPAC: 2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid.
Chemical Property Profile of Melagatran
Property Insights of Melagatran
The XLogP value of -1.0 indicates that Melagatran is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 149.0 Ų indicates high polarity, suggesting Melagatran may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Melagatran has 5 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Melagatran?
The CAS number of Melagatran is 159776-70-2.
What is the molecular formula of Melagatran?
The molecular formula of Melagatran is C22H31N5O4.
What is the molecular weight of Melagatran?
The molecular weight of Melagatran is 429.24 g/mol.
Where can I buy Melagatran?
You can request a quote for Melagatran directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Melagatran?
Yes, KEHONG BIO provides custom synthesis services for Melagatran and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.