Details of the Drug

General Information of Drug (ID: DMTKCNJ)

Drug Name

L-648051

Synonyms

4-Apsob; L-648051; L 648051; UNII-0LGZ40MB45; 0LGZ40MB45; 91541-18-3; 4-((3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propyl)sulfonyl)-gamma-oxobenzenebutanoic acid; 4-(4-{[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl]sulfonyl}phenyl)-4-oxobutanoic acid; Benzenebutanoic acid, 4-((3-(4-acetyl-3-hydroxy-2-propylphenoxy)propyl)sulfonyl)-gamma-oxo-; AC1Q5VP2; AC1L3TT7; SCHEMBL157166; CHEMBL282253; CTK8D5118; DTXSID50238619; ZAKKEARLDPTRLX-UHFFFAOYSA-N; AKOS030530731; LS-186850; LS-187510

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): 1

Molecular Weight (mw)

476.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H28O8S
IUPAC Name: 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoic acid
Canonical SMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCCCS(=O)(=O)C2=CC=C(C=C2)C(=O)CCC(=O)O
InChI: InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
InChIKey: ZAKKEARLDPTRLX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 122010
CAS Number: 91541-18-3
TTD ID: D0J4EG

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]

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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

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

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 800000103)
2	Effects of a leukotriene D4 receptor antagonist, L-648,051, and a dual inhibitor lypoxygenase and cyclooxygenase, BW-755C, on digoxin-induced arrhy... Arch Int Pharmacodyn Ther. 1993 Jan-Feb;321:72-80.