Details of the Drug

General Information of Drug (ID: DM5FDX2)

• Drug Name: AVE-5997EF
• Synonyms: UNII-7E6G867INX; 7E6G867INX; SCHEMBL5667413; L001680; 1-p-Tolyl-3-(4-(4-(6-trifluoromethylbenzo(b)thien-3-yl)piperazin-1-yl)butyl)urea; Urea, N-(4-methylphenyl)-N'-(4-(4-(6-(trifluoromethyl)benzo(b)thien-3-yl)-1-piperazinyl)butyl)-

Indication

Disease Entry	ICD 11	Status	REF
Psychotic disorder	6A20-6A25	Discontinued in Phase 1	[1]
Schizophrenia	6A20	Terminated	[2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 490.6
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H29F3N4OS
  IUPAC Name: 1-(4-methylphenyl)-3-[4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butyl]urea
  Canonical SMILES: CC1=CC=C(C=C1)NC(=O)NCCCCN2CCN(CC2)C3=CSC4=C3C=CC(=C4)C(F)(F)F
  InChI: InChI=1S/C25H29F3N4OS/c1-18-4-7-20(8-5-18)30-24(33)29-10-2-3-11-31-12-14-32(15-13-31)22-17-34-23-16-19(25(26,27)28)6-9-21(22)23/h4-9,16-17H,2-3,10-15H2,1H3,(H2,29,30,33)
  InChIKey: XVFIYMFVLGFALY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9891761
  CAS Number: 452917-21-4
  TTD ID: D06ZWG
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Psychotic disorder
• ICD Disease Classification: 6A20-6A25

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D3 receptor (D3R)	DTT	DRD3	1.88E-01	-0.03	-0.25

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 800018413)
• [2] The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.