Details of the Drug

General Information of Drug (ID: DMVS8IE)

Drug Name
EMD-53998
Synonyms 5-[1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 425.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H23N3O4S
IUPAC Name
5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
Canonical SMILES
CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
InChIKey
IZLRMTJLQCLMKF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
187079
ChEBI ID
CHEMBL314612
CAS Number
120223-04-3
TTD ID
D0Y6HV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 3A (PDE3A) TT06AWU PDE3A_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 Cardiovascular disease
ICD Disease Classification BA00-BE2Z
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000367)
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015