Details of the Drug

General Information of Drug (ID: DMM7F1E)

Drug Name

PRUVANSERIN

Synonyms

Pruvanserin; UNII-UL09X1D9EM; 443144-26-1; UL09X1D9EM; CHEMBL1215661; Pruvanserin [USAN:INN]; 7-{4-(2-(4-Fluorophenyl)ethyl)piperazine-1-carbonyl}-1H-indole-3-carbonitrile; 7-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile; AC1O5FMC; Pruvanserin (USAN/INN); SCHEMBL678751; DTXSID40196133; AQRLDDAFYYAIJP-UHFFFAOYSA-N; ZINC56898757; BDBM50324540; LSN2422347; SB16534; EMD 390920; DB13094; EMD-390920; LSN-2422347; NCGC00370956-01; LY2420586; LY-2422347; D06632; L001679

Indication

Disease Entry	ICD 11	Status	REF
Sleep-wake disorder	7A00-7B2Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

376.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H21FN4O
IUPAC Name: 7-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]-1H-indole-3-carbonitrile
Canonical SMILES: C1CN(CCN1CCC2=CC=C(C=C2)F)C(=O)C3=CC=CC4=C3NC=C4C#N
InChI: InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 6433122
CAS Number: 443144-26-1
DrugBank ID: DB13094
TTD ID: D00TLM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Sleep-wake disorder

ICD Disease Classification

7A00-7B2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00259311) Efficacy Study of LY2422347 to Treat Insomnia. U.S. National Institutes of Health.
2	5-HT(2A) inverse-agonists for the treatment of insomnia. Curr Top Med Chem. 2008;8(11):969-76.