Details of the Drug

General Information of Drug (ID: DMA9VBD)

Drug Name
KY-382
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 412.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H32N4O4S
IUPAC Name
N-[1-(2-ethoxyethyl)-4,6-dimethyl-5-(sulfamoylamino)-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
Canonical SMILES
CCOCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)NS(=O)(=O)N)C
InChI
InChI=1S/C19H32N4O4S/c1-7-27-11-10-23-9-8-14-12(2)15(22-28(20,25)26)13(3)16(17(14)23)21-18(24)19(4,5)6/h22H,7-11H2,1-6H3,(H,21,24)(H2,20,25,26)
InChIKey
PXCNVWWWTVXCME-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10454368
TTD ID
D0V9MG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
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: 2592).