Details of the Drug

General Information of Drug (ID: DMYBXHF)

Drug Name
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
Synonyms (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid; CHEMBL191060; ZINC13671697; BDBM50171895; DB07842; (S)-2-(4-Ethyl-phenoxy)-3-phenyl-propionic acid
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) 270.32
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H18O3
IUPAC Name
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
Canonical SMILES
CCC1=CC=C(C=C1)O[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKey
CJMVTSLLWMPEKQ-INIZCTEOSA-N
Cross-matching ID
PubChem CID
11149906
DrugBank ID
DB07842
TTD ID
D0H4US

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) TTZMAO3 PPARG_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
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) DTT PPARG 2.41E-01 -0.06 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.