Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1902)
Drug Name
AD-5423
Synonyms
Blonanserin; Blonanserin (Lonasen); Blonanserin [INN]; Lonasen; 132810-10-7; 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; AD 5423; AD-5423; CHEMBL178803; Cycloocta(b)pyridine, 2-(4-ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-; NCGC00183858-01; AQ316B4F8C; UNII-AQ316B4F8C
Indication Schizophrenia [ICD11: 6A20] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 367.5 Topological Polar Surface Area 19.4
Heavy Atom Count 27 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
125564
PubChem SID
7848239 ; 10241370 ; 12014539 ; 14755159 ; 29305337 ; 47731227 ; 48329041 ; 49958772 ; 50834549 ; 57341408 ; 85210029 ; 92718895 ; 93309642 ; 99299305 ; 103443179 ; 104047267 ; 104361634 ; 109693023 ; 124766870 ; 124772061 ; 124894573 ; 126573701 ; 126628409 ; 126651438 ; 126651852 ; 126669973 ; 126732498 ; 129746063 ; 134222317 ; 134339225 ; 135080521 ; 135916580 ; 137006969 ; 144206818 ; 162012053 ; 162172135 ; 162248934 ; 164836972 ; 179149822 ; 196106488 ; 196367532 ; 198982671 ; 210274889 ; 210280524 ; 211534961 ; 223366005 ; 223383025 ; 223657861 ; 226491379 ; 252160945
ChEBI ID
CHEBI:31296
CAS Number
132810-10-7
TTD Drug ID
D08GJH
Formula
C23H30FN3
Canonical SMILES
CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Blonanserin M5 DM017953 N. A. Oxidation - Hydroxylation 1 [3]
Blonanserin M7 DM017955 N. A. Oxidation - Hydroxylation 1 [3]
N-desethyl blonanserin DM015893
15020788
Oxidation - N-deethylation 1 [4]
N-oxidation blonanserin DM016192
57764686
Oxidation - N-oxidation 1 [3]
Blonanserin M3 DM016503
102436781
Oxidation - N-deethylation 2 [5]
Blonanserin M6 DM017954 N. A. Conjugation - Glucuronidation 2 [3]
Blonanserin M8 DM017956 N. A. Conjugation - Glucuronidation 2 [3]
Blonanserin M4 DM016504
102436782
Oxidation - Oxidative deamination 3 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009661 AD-5423 N-desethyl blonanserin Oxidation - N-deethylation CYP3A4 [4]
MR009664 AD-5423 Blonanserin M5 Oxidation - Hydroxylation CYP3A4 [3]
MR009666 AD-5423 Blonanserin M7 Oxidation - Hydroxylation CYP3A4 [3]
MR009668 AD-5423 N-oxidation blonanserin Oxidation - N-oxidation CYP3A4 [3]
MR009665 Blonanserin M5 Blonanserin M6 Conjugation - Glucuronidation UGT1A1 [3]
MR009667 Blonanserin M7 Blonanserin M8 Conjugation - Glucuronidation UGT1A1 [3]
MR009662 N-desethyl blonanserin Blonanserin M3 Oxidation - N-deethylation CYP3A4 [5]
MR009663 Blonanserin M3 Blonanserin M4 Oxidation - Oxidative deamination CYP3A4 [5]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
References
1 The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
2 Profile of blonanserin for the treatment of schizophrenia. Neuropsychiatr Dis Treat. 2013;9:587-94.
3 Blonanserin: a review of its use in the management of schizophrenia
4 Simultaneous determination of blonanserin and its metabolite in human plasma and urine by liquid chromatography-tandem mass spectrometry: application to a pharmacokinetic study
5 Simultaneous determination of blonanserin and its four metabolites in human plasma using ultra-performance liquid chromatography-tandem mass spectrometry

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