Details of the Drug

General Information of Drug (ID: DMPC9K3)

• Drug Name: F-1394
• Synonyms: AC1OCF5R; SCHEMBL4296509; [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

Indication

Disease Entry	ICD 11	Status	REF
Arteriosclerosis	BD40	Discontinued in Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 595.9
  Logarithm of the Partition Coefficient (xlogp); 7.2
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C33H61N3O6
  IUPAC Name: [(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
  Canonical SMILES: CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C2C(COC(O2)(C)C)(C)C
  InChI: InChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28?/m0/s1
  InChIKey: NWLFOBZKYXKBOF-QIELNMHASA-N
• Cross-matching ID:
  PubChem CID: 6918210
  TTD ID: D03QZB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Liver carboxylesterase (CES1)	TTMF541	EST1_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Arteriosclerosis
• ICD Disease Classification: BD40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Liver carboxylesterase (CES1)	DTT	CES1	3.82E-08	1.86	1.9

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 800003109)
• [2] ACAT inhibitor F-1394 prevents intimal hyperplasia induced by balloon injury in rabbits. J Lipid Res. 2001 Apr;42(4):480-8.