Details of the Drug

General Information of Drug (ID: DMDWFHV)

Drug Name
(S)-2-Amino-N-cyclopentyl-7-mercaptoheptanamide
Synonyms thiolate analogue, 26a; CHEMBL235911; SCHEMBL16338810; BDBM19139
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) 244.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H24N2OS
IUPAC Name
(2S)-2-amino-N-cyclopentyl-7-sulfanylheptanamide
Canonical SMILES
C1CCC(C1)NC(=O)[C@H](CCCCCS)N
InChI
InChI=1S/C12H24N2OS/c13-11(8-2-1-5-9-16)12(15)14-10-6-3-4-7-10/h10-11,16H,1-9,13H2,(H,14,15)/t11-/m0/s1
InChIKey
BNEXTTBMNDFSSZ-NSHDSACASA-N
Cross-matching ID
PubChem CID
23634888
TTD ID
D01DOV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 6 (HDAC6) DTT HDAC6 6.91E-02 0.27 0.79
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.