Details of the Drug

General Information of Drug (ID: DM1DHOT)

Drug Name
Esuprone
Synonyms LU-43839; Esuprone; 7-Hydroxy-3,4-dimethyl-2H-1-benzopyran-2-one ethanesulfonate; 7-Hydroxy-3,4-dimethylcoumarin ethanesulfonate
Indication
Disease Entry ICD 11 Status REF
Major depressive disorder 6A70.3 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 282.31
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H14O5S
IUPAC Name
(3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate
Canonical SMILES
CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C
InChI
InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3
InChIKey
CHDGAVDQRSPBTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
65827
CAS Number
91406-11-0
TTD ID
D0ZM5W

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Major depressive disorder
ICD Disease Classification 6A70.3
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800005281)
2 MAO-A inhibition in brain after dosing with esuprone, moclobemide and placebo in healthy volunteers: in vivo studies with positron emission tomography. Eur J Clin Pharmacol. 1997;52(2):121-8.