Details of the Drug

General Information of Drug (ID: DMP6B59)

Drug Name
Ocaperidone
Synonyms
Ocaperidona; 129029-23-8; UNII-26HUS7139V; 3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)-2,9-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one; 26HUS7139V; Ocaperidonum; Ocaperidonum [INN-Latin]; Ocaperidona [INN-Spanish]; 4H-Pyrido[1,2-a]pyrimidin-4-one,3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2,9-dimethyl-; Ocaperidone (USAN); Ocaperidone [USAN:INN:BAN]; 3-[2-[4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one; Ocaperidona; 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one; 8-[2-[4-(6-fluorobenzo[d]isoxazol-3-yl)-1-piperidyl]ethyl]-2,9-dimethyl-6,10-diazabicyclo[440]deca-2,4,8,10-tetraen-7-one; FG-3019
Indication
Disease Entry ICD 11 Status REF
Idiopathic pulmonary fibrosis CB03.4 Phase 2 [1]
Pancreatic cancer 2C10 Phase 2 [2]
Schizoaffective disorder 6A21 Phase 2 [3]
Schizophrenia 6A20 Phase 2 [3]
Type-2 diabetes 5A11 Phase 2 [1]
Diabetic nephropathy GB61.Z Phase 1b [1]
⏷ Show the Full List of Indication(s)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 420.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H25FN4O2
IUPAC Name
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
Canonical SMILES
CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
InChI
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
InChIKey
ZZQNEJILGNNOEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71351
CAS Number
129029-23-8
UNII
26HUS7139V
DrugBank ID
DB06229
TTD ID
D01FQR
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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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 [4]
Connective tissue growth factor (CTGF) TTSECX1 CTGF_HUMAN Inhibitor [5]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Modulator [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 06 Mental, behavioural or neurodevelopmental disorder
Disease Class ICD-11: 6A20 Schizophrenia
The Studied Tissue Pre-frontal cortex
The Studied Disease Schizophrenia [ICD-11:6A20]
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
Dopamine D2 receptor (D2R) DTT DRD2 9.39E-01 -0.01 -0.05
Dopamine D2 receptor (D2R) DTT DRD2 9.91E-01 -0.02 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Agents in development for the treatment of diabetic nephropathy. Expert Opin Emerg Drugs. 2008 Sep;13(3):447-63.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 46).
4 Pharmacological profile of the new potent neuroleptic ocaperidone (R 79,598). J Pharmacol Exp Ther. 1992 Jan;260(1):146-59.
5 Current and emerging drugs for idiopathic pulmonary fibrosis. Expert Opin Emerg Drugs. 2007 Nov;12(4):627-46.