Details of the Drug

General Information of Drug (ID: DM36C17)

Drug Name
Blonanserin
Synonyms
Lonasen; Blonanserin [INN]; AD 5423; AD-5423; Blonanserin (JAN/INN); 2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine; 2-(4-Ethyl-1-piperazinyl)-4-(p-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta(b)pyridine; 2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 367.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 2 h []
Clearance
The clearance of drug is 1230 L/h [2]
Elimination
57% of blonanserin is excreted in the urine and 30% in the feces [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 10.7 - 16.2 hours [3]
Metabolism
The drug is metabolized via the CYP3A4 [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.93292 micromolar/kg/day [4]
Vd
The volume of distribution (Vd) of drug is 18060 L [2]
Chemical Identifiers
Formula
C23H30FN3
IUPAC Name
2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
Canonical SMILES
CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
InChIKey
XVGOZDAJGBALKS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
125564
ChEBI ID
CHEMBL178803
CAS Number
132810-10-7
UNII
AQ316B4F8C
DrugBank ID
DB09223
TTD ID
D08GJH
INTEDE ID
DR1902
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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 Antagonist [5]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Antagonist [5]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [6]
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Molecular Expression Atlas of This Drug

The Studied Disease Schizophrenia
ICD Disease Classification 6A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.04E-02 6.29E-02 3.54E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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: 7670).
2 Wen YG, Shang DW, Xie HZ, Wang XP, Ni XJ, Zhang M, Lu W, Qiu C, Liu X, Li FF, Li X, Luo FT: Population pharmacokinetics of blonanserin in Chinese healthy volunteers and the effect of the food intake. Hum Psychopharmacol. 2013 Mar;28(2):134-41. doi: 10.1002/hup.2290. Epub 2013 Feb 18.
3 Blonanserin: a review of its use in the management of schizophrenia. CNS Drugs. 2010 Jan;24(1):65-84. doi: 10.2165/11202620-000000000-00000.
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5 The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
6 Profile of blonanserin for the treatment of schizophrenia. Neuropsychiatr Dis Treat. 2013;9:587-94.