melagatran

Ligand id: 6382

Name: melagatran

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 11
Topological polar surface area 148.61
Molecular weight 429.24
XLogP -0.17
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Prodrug ximelagatran
IUPAC Name
2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
International Nonproprietary Names
INN number INN
7414 melagatran
Synonyms
H-319-68
Database Links
CAS Registry No. 159776-70-2 (source: PubChem)
ChEBI CHEBI:43966
ChEMBL Ligand CHEMBL266349
PubChem CID 183797
RCSB PDB Ligand MEL
Search Google for chemical match using the InChIKey DKWNMCUOEDMMIN-PKOBYXMFSA-N
Search Google for chemicals with the same backbone DKWNMCUOEDMMIN
Search PubMed clinical trials melagatran
Search PubMed titles melagatran
Search PubMed titles/abstracts melagatran
Search UniChem for chemical match using the InChIKey DKWNMCUOEDMMIN-PKOBYXMFSA-N
Search UniChem for chemicals with the same backbone DKWNMCUOEDMMIN
SynPHARM 78498 (in complex with coagulation factor II, thrombin)
Comments
Active metabolite (drug) from the prodrug ximelagatran