Details of the Drug

General Information of Drug (ID: DMPA9OY)

Drug Name
PMID29671355-Compound-47d
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H15F4N3O2
IUPAC Name
(1S,2S,3S)-1-fluoro-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-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=CC(=N4)C(F)(F)F
InChI
InChI=1S/C21H15F4N3O2/c22-20(19(29)28-30)16(12-4-2-1-3-5-12)17(20)13-6-8-14(9-7-13)18-26-11-10-15(27-18)21(23,24)25/h1-11,16-17,30H,(H,28,29)/t16-,17-,20+/m1/s1
InChIKey
DDTXYXHMSVMLET-HLIPFELVSA-N
Cross-matching ID
PubChem CID
72948224
TTD ID
D0SP7T

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.