Details of the Drug

General Information of Drug (ID: DM9GZW6)

Drug Name
Vabicaserin
Synonyms Vabicaserin hydrochloride; PF-05208769; PF-5208769; SCA-136; WY-16629
Indication
Disease Entry ICD 11 Status REF
Psychotic disorder 6A20-6A25 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 228.33
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H20N2
IUPAC Name
(12R,16S)-7,10-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1,3,5(17)-triene
Canonical SMILES
C1C[C@H]2CN3CCNCC4=C3C(=CC=C4)[C@H]2C1
InChI
InChI=1S/C15H20N2/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17/h1,3,6,12-13,16H,2,4-5,7-10H2/t12-,13-/m0/s1
InChIKey
NPTIPEQJIDTVKR-STQMWFEESA-N
Cross-matching ID
PubChem CID
11521822
ChEBI ID
CHEMBL2110670
CAS Number
887258-95-9
UNII
WD9550HPNL
DrugBank ID
DB12071
TTD ID
D02BRJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Modulator [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Modulator [2]
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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
5-HT 2C receptor (HTR2C) DTT HTR2C 8.66E-01 -0.13 -0.12
5-HT 2B receptor (HTR2B) DTT HTR2B 2.08E-01 -0.05 -0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00768612) Study Evaluating Safety and Tolerability of Vabicaserin in Patients With Sudden Worsening of Schizophrenia. U.S. National Institutes of Health.
2 Prediction of Efficacy of Vabicaserin, a 5-HT2C Agonist, for the Treatment of Schizophrenia Using a Quantitative Systems Pharmacology Model.CPT Pharmacometrics Syst Pharmacol.2014 Apr 23;3:e111.