Details of the Drug

General Information of Drug (ID: DM03XYF)

Drug Name
7-mercapto-N-(4-phenylthiazol-2-yl)heptanamide
Synonyms CHEMBL419758; NCH-31; JMC505425 Compound 7; BDBM19131; 7-mercapto-N-(4-phenyl-2-thiazolyl)heptanamide; N-(4-phenyl-1,3-thiazol-2-yl)-7-sulfanylheptanamide
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): 0 Molecular Weight (mw) 320.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H20N2OS2
IUPAC Name
N-(4-phenyl-1,3-thiazol-2-yl)-7-sulfanylheptanamide
Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCCCCCS
InChI
InChI=1S/C16H20N2OS2/c19-15(10-6-1-2-7-11-20)18-16-17-14(12-21-16)13-8-4-3-5-9-13/h3-5,8-9,12,20H,1-2,6-7,10-11H2,(H,17,18,19)
InChIKey
LUXAHBUKMVESIS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11427204
TTD ID
D02HVH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, structure--selectivity relationship, and effect on human cancer cells of a novel series of histone deacetylase 6-selective inhib... J Med Chem. 2007 Nov 1;50(22):5425-38.