Details of the Drug

General Information of Drug (ID: DM5ECDM)

Drug Name
AGN-34
Synonyms AGN-34; CHEMBL190635; SCHEMBL1984049; 7-[2-(Hexyloxy)-3,5-diisopropylphenyl]-3-methyl-2,4,6-octatrienoic 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): 2 Molecular Weight (mw) 412.6
Logarithm of the Partition Coefficient (xlogp) 9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H40O3
IUPAC Name
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
Canonical SMILES
CCCCCCOC1=C(C=C(C=C1/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C)C(C)C)C(C)C
InChI
InChI=1S/C27H40O3/c1-8-9-10-11-15-30-27-24(20(4)5)17-23(19(2)3)18-25(27)22(7)14-12-13-21(6)16-26(28)29/h12-14,16-20H,8-11,15H2,1-7H3,(H,28,29)/b13-12+,21-16+,22-14-
InChIKey
VTUYATVOWGSQFU-AQIGWABESA-N
Cross-matching ID
PubChem CID
9887925
TTD ID
D0GR9O

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesoid X-activated receptor (FXR) TTS4UGC NR1H4_HUMAN Inhibitor [1]
Retinoic acid receptor RXR-alpha (RXRA) TT6PEUO RXRA_HUMAN Inhibitor [1]
Retinoic acid receptor RXR-beta (RXRB) TTKLV96 RXRB_HUMAN Inhibitor [1]
Retinoic acid receptor RXR-gamma (RXRG) TTH029C RXRG_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
Farnesoid X-activated receptor (FXR) DTT NR1H4 5.72E-01 0.39 1.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Farnesoid X receptor: from structure to potential clinical applications. J Med Chem. 2005 Aug 25;48(17):5383-403.