Details of the Drug

General Information of Drug (ID: DMF1CDK)

Drug Name

FPL-55712

Synonyms

Fpl-55712; 40786-08-1; 7-((3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxyl))-4-oxo-8-propyl-4H-chromene-2-carboxy late, sodium salt; CHEMBL267976; 7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]- 4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid sodium salt; 4H-1-Benzopyran-2-carboxylic acid, 7-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy)-4-oxo-8-propyl-, monosodium salt; fpl55712; SCHEMBL1890293; AOB5208; ZDEVPOBNLIVGFA-UHFFFAOYSA-M; MFCD00068619; LS-186693; FT-0639668; FPL-55712, &gt

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

520.5

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C27H29NaO9
IUPAC Name: sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate
Canonical SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)[O-])CCC)O.[Na+]
InChI: InChI=1S/C27H30O9.Na/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2;/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33);/q;+1/p-1
InChIKey: ZDEVPOBNLIVGFA-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 23662025
CAS Number: 40786-08-1
TTD ID: D0ZE5V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene CysLT1 receptor (CYSLTR1)	TTGKOY9	CLTR1_HUMAN	Modulator	[2]
Leukotriene CysLT2 receptor (CYSLTR2)	TT0PZR5	CLTR2_HUMAN	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Polyunsaturated fatty acid 5-lipoxygenase (ALOX5)	OT7FOIK2	LOX5_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene CysLT1 receptor (CYSLTR1)	DTT	CYSLTR1	1.96E-02	0.24	0.43
Leukotriene CysLT2 receptor (CYSLTR2)	DTT	CYSLTR2	1.40E-03	-0.24	-0.52

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000089)
2	Effect of the leukotriene receptor antagonists FPL 55712, LY 163443, and MK-571 on the elimination of cysteinyl leukotrienes in the rat. Br J Pharmacol. 1991 Apr;102(4):865-70.
3	Species difference of 5-lipoxygenase derived from polymorphonuclear leukocytes on sensitivity to drugs. Jpn J Pharmacol. 1989 May;50(1):37-46.