Details of the Drug

General Information of Drug (ID: DM5I1QV)

Drug Name
PMID29671355-Compound-47a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 367.3
Topological Polar Surface Area (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H15F2N3O2
IUPAC Name
(1S,2S,3S)-1-fluoro-2-[4-(5-fluoropyrimidin-2-yl)phenyl]-N-hydroxy-3-phenylcyclopropane-1-carboxamide
Canonical SMILES
C1=CC=C(C=C1)[C@@H]2[C@H]([C@@]2(C(=O)NO)F)C3=CC=C(C=C3)C4=NC=C(C=N4)F
InChI
InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
InChIKey
MREATSZIGJDNKB-HLIPFELVSA-N
Cross-matching ID
PubChem CID
72722126
TTD ID
D0L1NO

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.