LigandBoxID:D10179

NAME:Trelagliptin succinate
SMILES: N#Cc2ccc(cc2CN3C(N(C(C=C3N1CCCC(C1)N)=O)C)=O)F

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D10179

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H21N5O2F 358.397 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -4.2518 -12.1041
LOGS LOGP    
-5.1797 0.2915    

Links to the same SMILES compounds

LIGANDBOX D10178
CHEMBL CHEMBL1650443 CHEMBL1650456 CHEMBL1650457
PUBCHEM 11360300 15983988 24936993 44183569 49871605
53317935


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