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

General Information of Drug (ID: DR1642)
Drug Name
P-459
Synonyms
Trifluperidol; Flumoperone; GPMXUUPHFNMNDH-UHFFFAOYSA-N; McN-JR-2498; Psicoperidol; Psicoperidol-R; Psychoperidol; R-2498; R8869Q7R8I; Trifluperidol [USAN:INN:BAN]; Trifluperidolo; Trifluperidolo [DCIT]; Trifluperidolo [Italian]; Trifluperidolum [INN-Latin]; Triperidol; Triperidol (TN); Trisedil; Trisedyl; 1-Butanone, 1-(4-fluorophenyl)-4-(4-hydroxy-4-(3-(trifluoromethyl)phenyl)-1-piperidinyl)-; 749-13-3; BRN 1556208; CHEMBL15023; NSC 170978; NSC170978; P 459; UNII-R8869Q7R8I
Indication Staphylococcus infection [ICD11: 1B73] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 409.4 Topological Polar Surface Area 40.5
Heavy Atom Count 29 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
5567
PubChem SID
223527 ; 443249 ; 5664288 ; 8153423 ; 10534705 ; 11111838 ; 14757579 ; 17396795 ; 29224606 ; 48110657 ; 48416662 ; 49898313 ; 50111276 ; 57322846 ; 76254799 ; 85209945 ; 90340861 ; 92309312 ; 103177556 ; 103977704 ; 104309605 ; 124750350 ; 124881511 ; 127987556 ; 134224961 ; 134339438 ; 134340647 ; 134976987 ; 135709955 ; 136345614 ; 136897403 ; 137144009 ; 140446711 ; 162224692 ; 176484557 ; 179226165 ; 198966303 ; 224017768 ; 226492421 ; 250107919
ChEBI ID
CHEBI:135662
CAS Number
749-13-3
TTD Drug ID
D0I8FV
Formula
C22H23F4NO2
Canonical SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F
InChI
1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
InChIKey
GPMXUUPHFNMNDH-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
P-459 M1 PDM007471
21559999
Reduction - Reduction of carbonyl 1 Human
P-459 M2 PDM007472 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
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]
References
1 Emerging drugs for bacterial urinary tract infections. Expert Opin Emerg Drugs. 2005 May;10(2):275-98.
2 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.

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