Details of the Drug

General Information of Drug (ID: DMDPV82)

Drug Name
Metildigoxin
Synonyms
4'''-Methyldigoxin; 4'''-O-Methyldigoxin; Betamethyl digoxin; Digoxin, 4'''-O-methyl-; Lanirapid; Lanitop; MEDIGOXIN; Medigossina; Medigossina [DCIT]; Medigoxina; Medigoxina [Spanish]; Methyldigoxin; Metildigoxin; Metildigoxin [INN:BAN:JAN]; Metildigoxina; Metildigoxina [INN-Spanish]; Metildigoxine; Metildigoxine [INN-French]; Metildigoxinum; Metildigoxinum [INN-Latin]; beta-Methyl Digoxin; beta-Methyldigoxin; beta-Metildigoxina; beta-Metildigoxina [Spanish]
ATC Code
C01AA08: Metildigoxin
C01AA: Digitalis glycosides
C01A: CARDIAC GLYCOSIDES
C01: CARDIAC THERAPY
C: CARDIOVASCULAR SYSTEM
C01AA08: Metildigoxin
C01AA: Digitalis glycosides
C01A: CARDIAC GLYCOSIDES
C01: CARDIAC THERAPY
C: CARDIOVASCULAR SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 794.976
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 14
ADMET Property
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.01359 micromolar/kg/day [1]
Chemical Identifiers
Formula
C42H66O14
IUPAC Name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
InChI
InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
InChIKey
IYJMSDVSVHDVGT-PEQKVOOWSA-N
Cross-matching ID
PubChem CID
443946
ChEBI ID
CHEMBL135885
CAS Number
30685-43-9
UNII
I7GG1YUC5V
DrugBank ID
DB13401
VARIDT ID
DR00348
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
2 KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (dg:DG01665)