Details of the Drug

General Information of Drug (ID: DMG594K)

Drug Name
KM-01221
Synonyms Chymase inhibitors (cardiovascular disease); KM-06864; MWP-00965; TY-51076; Chymase inhibitors (cardiovascular disease), Toa Eiyo
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 442.3
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H13Cl2N3O3S2
IUPAC Name
4-chloro-N-[4-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-1H-pyrazol-5-yl]benzamide
Canonical SMILES
CSC1=NNC(=C1S(=O)(=O)C2=CC=C(C=C2)Cl)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13Cl2N3O3S2/c1-26-17-14(27(24,25)13-8-6-12(19)7-9-13)15(21-22-17)20-16(23)10-2-4-11(18)5-3-10/h2-9H,1H3,(H2,20,21,22,23)
InChIKey
OOEJKNSQVFIOEF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2819266
TTD ID
D05QCE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chymase (CYM) TT8VUE0 CMA1_HUMAN Inhibitor [1]
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
Chymase (CYM) DTT CMA1 3.36E-05 -0.62 -3.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2340).