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]
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
ChEBI ID
CHEMBL1215661
CAS Number
443144-26-1
UNII
UL09X1D9EM
DrugBank ID
DB13094
TTD ID
D00TLM
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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) 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.