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

General Information of Drug (ID: DR5480)
Drug Name
lumateperone tosylate
Synonyms
lumateperone Tosylate; lumateperone (Tosylate); 1187020-80-9; UNII-JIE88N006O; ITI-007 tosylate; JIE88N006O; 1187020-80-9 (tosylate); ITI007; ITI 007; ITI-007; Lumateperone tosylate (USAN); Lumateperone tosylate [USAN]; CHEMBL3233142; 1-(4-fluorophenyl)-4-[(6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]butan-1-one toluenesulfonic acid; Caplyta (TN); SCHEMBL1769664; CS-5540; HY-19733; D11170; Q27281520; 1-(4-Fluoro-phenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one tosylate salt
Indication Schizophrenia [ICD11: 6A20] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 565.7 Topological Polar Surface Area 89.5
Heavy Atom Count 40 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
44241743
CAS Number
1187020-80-9
TTD Drug ID
D1CWL0
Formula
C31H36FN3O4S
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1
InChIKey
LHAPOGAFBLSJJQ-GUTACTQSSA-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
IC200161 DM018294 N. A. Oxidation - Dealkylation 1 [2]
IC200565 DM018295 N. A. Oxidation - N-desmethylation 1 [3]
ICI200131 DM018293 N. A. Unclear - Unclear 1 [3]
ICI200131 DM018293 N. A. Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010266 Lumateperone tosylate ICI200131 Unclear - Unclear KER [3]
MR010268 Lumateperone tosylate IC200565 Oxidation - N-desmethylation CYP3A4 [3]
MR014071 Lumateperone tosylate IC200161 Oxidation - Dealkylation CYP3A4 [2]
MR014073 Lumateperone tosylate ICI200131 Reduction - Reduction AKR [2]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
2 Dopamine D(2) receptor occupancy of lumateperone (ITI-007): a Positron Emission Tomography Study in patients with schizophrenia
3 An evaluation of lumateperone tosylate for the treatment of schizophrenia

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.