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]
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
ChEBI ID
CHEMBL282253
CAS Number
91541-18-3
TTD ID
D0J4EG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.