LigandBoxID:D09710

NAME:Edoxaban
SMILES: CN(C(C2CCC(C(NC(c3sc4CN(CCc4n3)C)=O)C2)NC(C(Nc1ccc(cn1)[Cl])=O)=O)=O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D09710

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C24H31N7O4SCl 549.075 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 4 -4.5344 -11.1257
LOGS LOGP    
-6.1324 1.1733    

Links to the same SMILES compounds

LIGANDBOX D09546
CHEMBL CHEMBL1269025
PUBCHEM 10280735 11635623 11635624 11706946 25022378
25103559 25103560 25104019 44610678 46843031 49822304
49822305 49822306 49822307 49822384 49822385 49822386
53234441 53234442 53234443 54671105


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