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
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 412.6
  Topological Polar Surface Area (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 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

References

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