Details of the Drug

General Information of Drug (ID: DMDIGPW)

Drug Name
8-(Biphenyl-4-yloxy)-2-oxo-octanoic acid
Synonyms CHEMBL115049; 436150-72-0; SCHEMBL7368556; CTK1D2674; DTXSID40658342; BDBM50221807; 8-[([1,1'-Biphenyl]-4-yl)oxy]-2-oxooctanoic acid; Octanoic acid, 8-([1,1'-biphenyl]-4-yloxy)-2-oxo-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 326.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H22O4
IUPAC Name
2-oxo-8-(4-phenylphenoxy)octanoic acid
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OCCCCCCC(=O)C(=O)O
InChI
InChI=1S/C20H22O4/c21-19(20(22)23)10-6-1-2-7-15-24-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h3-5,8-9,11-14H,1-2,6-7,10,15H2,(H,22,23)
InChIKey
VREZMJDAPPMITK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44341224
CAS Number
436150-72-0
TTD ID
D03XXI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Alpha-keto amides as inhibitors of histone deacetylase. Bioorg Med Chem Lett. 2003 Oct 6;13(19):3331-5.