Details of the Drug

General Information of Drug (ID: DMBUJ39)

Drug Name
PMID29671355-Compound-47b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 363.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H18FN3O2
IUPAC Name
(1S,2S,3S)-1-fluoro-N-hydroxy-2-[4-(5-methylpyrimidin-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
Canonical SMILES
CC1=CN=C(N=C1)C2=CC=C(C=C2)[C@@H]3[C@H]([C@]3(C(=O)NO)F)C4=CC=CC=C4
InChI
InChI=1S/C21H18FN3O2/c1-13-11-23-19(24-12-13)16-9-7-15(8-10-16)18-17(14-5-3-2-4-6-14)21(18,22)20(26)25-27/h2-12,17-18,27H,1H3,(H,25,26)/t17-,18-,21+/m1/s1
InChIKey
LERFWXLGVNOQCJ-OPYAIIAOSA-N
Cross-matching ID
PubChem CID
72950863
TTD ID
D0NG9V

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.