LigandBoxID:D04492

NAME:Icatibant acetate;Firazyr
SMILES: OCC(C(N7Cc2ccccc2CC7C(N6C3CCCCC3CC6C(NC(C(=O)O)CCCNC(=N)N)=O)=O)=O)NC(C(Cc1sccc1)NC(CNC(C5CC(CN5C(C4CCCN4C(C(NC(C(CCCNC(=N)N)N)=O)CCCNC(=N)N)=O)=O)O)=O)=O)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D04492

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C59H92N19O13S 1307.570 3 25
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
13 12 -8.4900 -9.0670
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
$$$$ + 30.6245

[Back to top page]