Details of the Drug

General Information of Drug (ID: DMTH15E)

Drug Name
S-2,9-dioxo-9-(phenylamino)nonyl ethanethioate
Synonyms CHEMBL272613
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 321.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H23NO3S
IUPAC Name
S-(9-anilino-2,9-dioxononyl) ethanethioate
Canonical SMILES
CC(=O)SCC(=O)CCCCCCC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C17H23NO3S/c1-14(19)22-13-16(20)11-7-2-3-8-12-17(21)18-15-9-5-4-6-10-15/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,18,21)
InChIKey
OCDCFMXSXAYLLI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11964504
TTD ID
D00DQZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 8 (HDAC8) TTT6LFV HDAC8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Histone deacetylase inhibitors: from bench to clinic. J Med Chem. 2008 Mar 27;51(6):1505-29.