Details of the Drug

General Information of Drug (ID: DMNACIV)

• Drug Name: FR-194738
• Synonyms: FR194738; FR-194738; CHEMBL537176; HY-100303A; CS-0006187; (e)-N-ethyl-N-(6,6-dimethyl-2-hepten-4-ynyl)-3-[2-methyl-2-(3-thienyl-methoxy)propyloxy]benzylamine hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Hypercholesterolaemia	5C80.0	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 476.1
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 12
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 4
• Chemical Identifiers:
  Formula: C27H38ClNO2S
  IUPAC Name: (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
  Canonical SMILES: CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC(C)(C)OCC2=CSC=C2.Cl
  InChI: InChI=1S/C27H37NO2S.ClH/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24;/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3;1H/b10-8+
  InChIKey: XZCWZZDUAVANHV-VRTOBVRTSA-N
• Cross-matching ID:
  PubChem CID: 9869566
  TTD ID: D04DMO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Squalene monooxygenase (SQLE)	TTE14XG	ERG1_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Hypercholesterolaemia
• ICD Disease Classification: 5C80.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Squalene monooxygenase (SQLE)	DTT	SQLE	7.14E-03	0.45	2.51

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009590)
• [2] Synthesis and biological activity of a novel squalene epoxidase inhibitor, FR194738. Bioorg Med Chem Lett. 2004 Feb 9;14(3):633-7.