Details of the Drug

General Information of Drug (ID: DMSMQE7)

Drug Name
TMP269
Synonyms TMFO1; compound 1 [PMID: 23524983]; TMP-269; TMP 269
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): 1 Molecular Weight (mw) 514.5
Topological Polar Surface Area (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C25H21F3N4O3S
IUPAC Name
N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Canonical SMILES
C1COCCC1(CNC(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F)C4=NC(=CS4)C5=CC=CC=C5
InChI
InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
InChIKey
HORXBWNTEDOVKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53344908
TTD ID
D0R7JA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 5 (HDAC5) TTUELN5 HDAC5_HUMAN Inhibitor [1]
Histone deacetylase 7 (HDAC7) TTMUEK1 HDAC7_HUMAN Inhibitor [1]
Histone deacetylase 9 (HDAC9) TT8M4E1 HDAC9_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 4 (HDAC4) DTT HDAC4 3.51E-03 1.95 1.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group. Nat Chem Biol. 2013 May;9(5):319-25.
2 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.