Details of the Drug

General Information of Drug (ID: DMVTXKI)

Drug Name
PMID19111466C7d
Synonyms GTPL7056; BDBM50255914
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H19N3O3S
IUPAC Name
N-hydroxy-4-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
Canonical SMILES
C1=CC=C2C(=C1)NC(=O)[C@H](N2CC3=CC=C(C=C3)C(=O)NO)CC4=CC=CS4
InChI
InChI=1S/C21H19N3O3S/c25-20(23-27)15-9-7-14(8-10-15)13-24-18-6-2-1-5-17(18)22-21(26)19(24)12-16-4-3-11-28-16/h1-11,19,27H,12-13H2,(H,22,26)(H,23,25)/t19-/m1/s1
InChIKey
HBEDNENASUYMPO-LJQANCHMSA-N
Cross-matching ID
PubChem CID
16661454
TTD ID
D0G6DH

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 Novel HDAC6 isoform selective chiral small molecule histone deacetylase inhibitors. Bioorg Med Chem Lett. 2009 Feb 1;19(3):688-92.