General Information of Drug (ID: DM0X36Y)

Drug Name
Ritanserin
Synonyms
ritanserin; 87051-43-2; Tiserton; Ritanserine; Ritanserinum; Ritanserina; R-55667; Ritanserinum [Latin]; Ritanserine [French]; Ritanserina [Spanish]; UNII-145TFV465S; C27H25F2N3OS; R 55,667; 6-(2-(4-(bis(4-fluorophenyl)methylene)piperidin-1-yl)ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one; MLS000069360; CHEMBL267777; 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one; N,N-dialkyl-dipeptidylamines
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 3 [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 477.6
Topological Polar Surface Area (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H25F2N3OS
IUPAC Name
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Canonical SMILES
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3
InChI
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChIKey
JUQLTPCYUFPYKE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5074
ChEBI ID
CHEBI:64195
CAS Number
87051-43-2
DrugBank ID
DB12693
TTD ID
D0K8NW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2 receptor (5HT2R) TTYSN63 NOUNIPROTAC Antagonist [3], [4], [5], [6]
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Antagonist [3], [7], [8]
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Antagonist [8]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Antagonist [3], [4], [5], [6]
5-HT receptor (5HTR) TT85JO3 NOUNIPROTAC Antagonist [6]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) TT4FDG6 CAC1B_HUMAN Blocker [9]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2A receptor (HTR2A) DTT HTR2A 7.61E-01 -0.65 -0.54
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B) DTT CACNA1B 9.07E-01 7.11E-03 0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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