Details of the Drug

General Information of Drug (ID: DM394WH)

Drug Name
PMID29671355-Compound-70
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.4
Topological Polar Surface Area (xlogp) 3.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H23F3N4O2
IUPAC Name
N-[(2R)-1-(5-azaspiro[2.5]octan-5-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Canonical SMILES
C[C@H](CN1CCCC2(C1)CC2)NC(=O)C3=CC=C(C=C3)C4=NOC(=N4)C(F)(F)F
InChI
InChI=1S/C20H23F3N4O2/c1-13(11-27-10-2-7-19(12-27)8-9-19)24-17(28)15-5-3-14(4-6-15)16-25-18(29-26-16)20(21,22)23/h3-6,13H,2,7-12H2,1H3,(H,24,28)/t13-/m1/s1
InChIKey
DPJWEPTZTQMWTC-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
122669618
TTD ID
D08CYC

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.