Details of the Drug

General Information of Drug (ID: DM4YJ2W)

Drug Name
Isomazole
Synonyms Isosulmazole; Isomazole fumarate; Isomazole hydrochloride; EMD-41064; EMD-47200; EMD-50250; EMD-52750; LY-175326
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 287.34
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 10 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.8 hours [2]
Unbound Fraction
The unbound fraction of drug in plasma is 0.41% [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 0.62 L/kg [2]
Chemical Identifiers
Formula
C14H13N3O2S
IUPAC Name
2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine
Canonical SMILES
COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3
InChI
InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)
InChIKey
JQUKCPUPFALELS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
55690
ChEBI ID
CHEMBL2110680
CAS Number
86315-52-8
TTD ID
D05VLN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase (PDE) TTUST1O NOUNIPROTAC Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000373)
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Effects of isomazole on force of contraction and phosphodiesterase isoenzymes I-IV in nonfailing and failing human hearts. J Cardiovasc Pharmacol. 1991 Sep;18(3):386-97.