Details of the Drug

General Information of Drug (ID: DMEUZM3)

Drug Name
PMID29671355-Compound-52
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 385.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H21F2N3O2
IUPAC Name
3-(7-fluoro-1-methylindazol-6-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
Canonical SMILES
CC1=C(C=CC=C1F)C2(CCC(C2)C3=C(C4=C(C=C3)C=NN4C)F)C(=O)NO
InChI
InChI=1S/C21H21F2N3O2/c1-12-16(4-3-5-17(12)22)21(20(27)25-28)9-8-13(10-21)15-7-6-14-11-24-26(2)19(14)18(15)23/h3-7,11,13,28H,8-10H2,1-2H3,(H,25,27)
InChIKey
CFMBAUBXRNMZPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117603070
TTD ID
D02YLT

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.