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

General Information of Drug (ID: DR3328)
Drug Name
Nuplazid
Synonyms
Pimavanserin tartrate; UNII-NA83F1SJSR; 706782-28-7; ACP 103; ACP-103; 706782-28-7 (tartrate); NA83F1SJSR; Pimavanserin tartrate [USAN]; Bis(1-(4-Fluorobenzyl)-1-(1-methylpiperidin-4-yl)-3-(4-(2-methylpropoxy)benzyl)urea) (2R,3R)-2,3-dihydroxybutanedioate; Pimavanserin tartrate (USAN); 1-(4-fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea, ((2R,3R)-2,3-dihydroxysuccinate) (2:1); Nuplazide (TN); pimavanserin hemitartrate; DTXSID50220958; CHEBI:133014; HMS3886L06; HY-14557A; Pimavanserin Dihydroxysuccinate(2:1); AKOS027327334; CCG-270608; CS-7954; 1-(4-fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea (2R,3R)-2,3-dihydroxysuccinate; AC-29901; AS-56699; N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide (2R,3R)-dihydroxybutanedioate (2:1); Urea, N-((4-fluorophenyl)methyl)-N-(1-methyl-4-piperidinyl)-N'-((4-(2-methylpropoxy)phenyl)methyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1); D08969; Q27284759; bis(4-{[(4-fluorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl}carbamoyl)amino}-1-methylpiperidin-1-ium) (2R,3R)-2,3-dihydroxybutanedioate; bis{N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea} (2R,3R)-2,3-dihydroxybutanedioate
Indication Alzheimer disease [ICD11: 8A20] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1005.2 Topological Polar Surface Area 205
Heavy Atom Count 72 Rotatable Bond Count 19
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
11672491
ChEBI ID
CHEBI:133014
CAS Number
706782-28-7
TTD Drug ID
DDI6B0
Formula
C54H74F2N6O10
Canonical SMILES
CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKey
RGSULKHNAKTFIZ-CEAXSRTFSA-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
AC-279 DM019087 N. A. Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013882 Nuplazid AC-279 Unclear - Unclear CYP3A4 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT02035553) A Study of the Safety and Efficacy of Pimavanserin in Patients With Alzheimer's Disease Psychosis. U.S. National Institutes of Health.
2 The pharmacogenetics of the new-generation antipsychotics - A scoping review focused on patients with severe psychiatric disorders

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