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], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 367.5
Topological Polar Surface Area (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 [3]
Clearance
The clearance of drug is 1230 L/h [4]
Elimination
57% of blonanserin is excreted in the urine and 30% in the feces [5]
Half-life
The concentration or amount of drug in body reduced by one-half in 10.7 - 16.2 hours [5]
Metabolism
The drug is metabolized via the CYP3A4 [5]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.93292 micromolar/kg/day [6]
Vd
The volume of distribution (Vd) of drug is 18060 L [4]
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
CHEBI:31296
CAS Number
132810-10-7
DrugBank ID
DB09223
TTD ID
D08GJH
INTEDE ID
DR1902

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 [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Antagonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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

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