Details of the Drug

General Information of Drug (ID: DMQVZJD)

Drug Name
Enoximone
Synonyms
ENOXIMONE; Perfan; 77671-31-9; Fenoximone; Enoximonum [Latin]; MDL-17043; Enoximona [Spanish]; MDL 17,043; UNII-C7Z4ITI7L7; MDL-17,043; RMI-17043; 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one; C7Z4ITI7L7; 4-Methyl-5-(p-(methylthio)benzoyl)-4-imidazolin-2-one; CHEMBL249856; 2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)-; NCGC00015400-02; Enoximonum; Enoximona; 1,3-Dihydro-4-methyl-5-[4-methylthiobenzoyl]-2H-imidazol-2-one; DSSTox_RID_80702; DSSTox_CID_25147; DSSTox_GSID_45147; Perfane; Enoximona; E 1279; Perfan (TN); Enoximone (USAN/INN); Enoximone [USAN:BAN:INN]; 1,3-Dihydro-4-methyl-5-(4-methylthiobenzoyl)-2H-imidazol-2-one; FENOXIMONE
Indication
Disease Entry ICD 11 Status REF
Congestive heart failure BD10 Approved [1]
Therapeutic Class
Cardiotonic Agents
Affected Organisms
Humans and other mammals
ATC Code
C01CE03: Enoximone
C01CE: Phosphodiesterase inhibitors
C01C: CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
C01: CARDIAC THERAPY
C: CARDIOVASCULAR SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 248.3
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Bioavailability
The bioavailability of drug is 50% []
Clearance
The drug present in the plasma can be removed from the body at the rate of 19.1 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 4 - 10 hours [2]
Metabolism
The drug is metabolized via the hepatic []
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 96.65338 micromolar/kg/day [3]
Unbound Fraction
The unbound fraction of drug in plasma is 0.3% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.48 L/kg [2]
Chemical Identifiers
Formula
C12H12N2O2S
IUPAC Name
4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one
Canonical SMILES
CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC
InChI
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
InChIKey
ZJKNESGOIKRXQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53708
ChEBI ID
CHEBI:135010
CAS Number
77671-31-9
UNII
C7Z4ITI7L7
DrugBank ID
DB04880
TTD ID
D0E0SW
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 3 (PDE3) TTZCG4L NOUNIPROTAC Modulator [4]
Phosphodiesterase 3A (PDE3A) TT06AWU PDE3A_HUMAN Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Congestive heart failure
ICD Disease Classification BD10
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phosphodiesterase 3A (PDE3A) DTT PDE3A 3.33E-01 1.35E-02 0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 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
4 In vitro and in vivo effects of the phosphodiesterase-III inhibitor enoximone on malignant hyperthermia-susceptible swine. Anesthesiology. 2003 Apr;98(4):944-9.
5 Inhibitors of cyclic AMP phosphodiesterase. 2. Structural variations of N-cyclohexyl-N-methyl-4-[(1,2,3,5-tetrahydro- 2-oxoimidazo[2,1-b]quinazolin... J Med Chem. 1987 Feb;30(2):303-18.