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
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.