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]
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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
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]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6)_{Main DME}	DECB0K3	CP2D6_HUMAN	Substrate	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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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.