e-Drug3D

1083

DIGITOXIN

DISCONTINUED

INN
DIGITOXIN

cas 71-63-6

CLASS

CARDIOVASCULAR
CARDIOTONIC
ANTIARRHYTHMIC

ROUTE (list)

INJECTION

ATC code

C01AA04

PK parameters

F 70 PERCENT
VD 28 LITER (65 KILOGRAM)
Cl 0.16 LITER / HOUR (65 KILOGRAM)
PPB 25 PERCENT
t1/2 48 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER

Target

TARGET SODIUM-POTASSIUM ATPASE

PDB
7DDI (CRYSTAL STRUCTURES OF NA+,K+-ATPASE IN COMPLEX WITH DIGITOXIN)

Ligand code = F9R (link to the list of PDB complexes)

Download experimental 3D coordinates of F9R with added hydrogens

DrugCentral

Sodium,potassium-transporting ATPase subunit alpha-1 UNIPROT P05023 ATP1A1

Download SDF file

4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one

Formula:
C41H64O13

Calculated chemical properties:

MW 764.92
NB_atoms 54
XLogP 3.25
PSA 175.963
NB_HD 5
NB_HA 13
fsp3 0.93
Lipinski(0=no;1=yes) 0

FDA
NDA 084100 (pdf not found) INN (DIGITOXIN) CRYSTODIGIN (LILLY) APPROVAL= AP YEAR= 1978 DISCONTINUED