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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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.