Details of the Drug

General Information of Drug (ID: DMPK34E)

Drug Name
SUN13834
Synonyms
Trifluperidol; Trisedil; Triperidol; Psychoperidol; Flumoperone; Psicoperidol; Trisedyl; Psicoperidol-R; McN-JR-2498; 749-13-3; Trifluperidolo; Trifluperidolo [DCIT]; R-2498; Trifluperidolo [Italian]; Trifluperidolum [INN-Latin]; NSC 170978; UNII-R8869Q7R8I; Trifluperidol [USAN:INN:BAN]; P 459; BRN 1556208; CHEMBL15023; 1-Butanone, 1-(4-fluorophenyl)-4-(4-hydroxy-4-(3-(trifluoromethyl)phenyl)-1-piperidinyl)-; GPMXUUPHFNMNDH-UHFFFAOYSA-N; R8869Q7R8I; NSC170978; Triperidol (TN)
Indication
Disease Entry ICD 11 Status REF
Gram-positive bacterial infection 1B74-1G40 Phase 2 [1]
ATC Code
N05AD02: SUN13834
N05AD: Butyrophenone derivatives
N05A: ANTIPSYCHOTICS
N05: PSYCHOLEPTICS
N: NERVOUS SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H23F4NO2
IUPAC Name
1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one
Canonical SMILES
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F
InChI
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
Cross-matching ID
PubChem CID
5567
ChEBI ID
CHEBI:135662
CAS Number
749-13-3
UNII
R8869Q7R8I
DrugBank ID
DB13552
TTD ID
D0I8FV
INTEDE ID
DR1642

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chymase (CYM) TT8VUE0 CMA1_HUMAN Modulator [2]
Phosphodiesterase 4 (PDE4) TTV5CGO NOUNIPROTAC Inhibitor [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Gram-positive bacterial infection
ICD Disease Classification 1B74-1G40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Chymase (CYM) DTT CMA1 3.36E-05 -0.62 -3.21
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 5.28E-01 -3.69E-02 -1.61E-01
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 9.35E-01 -5.39E-03 -5.20E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging drugs for bacterial urinary tract infections. Expert Opin Emerg Drugs. 2005 May;10(2):275-98.
2 Oral chymase inhibitor SUN13834 ameliorates skin inflammation as well as pruritus in mouse model for atopic dermatitis.Eur J Pharmacol.2008 Dec 28;601(1-3):186-91.
3 Ocular hypotension induced by topical dopaminergic drugs and phosphodiesterase inhibitors. Eur J Pharmacol. 1994 Jun 2;258(1-2):85-94.
4 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.