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
ChEBI ID
CHEMBL272613
TTD ID
D00DQZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.