Details of the Drug

General Information of Drug (ID: DMAH982)

Drug Name
PMID29671355-Compound-47c
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 415.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H16F3N3O3
IUPAC Name
(1S,2S,3S)-2-[4-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]-1-fluoro-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)OC(F)F
InChI
InChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1
InChIKey
RUTGGTYDBCHEPE-LZJOCLMNSA-N
Cross-matching ID
PubChem CID
72948227
TTD ID
D07KQB

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.