Details of the Drug

General Information of Drug (ID: DMBSLZV)

Drug Name
Sulukast
Synonyms LY-170680
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 472.6
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H36N4O3S
IUPAC Name
3-[(1S,2R,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
Canonical SMILES
CCCCCCCCC/C=C\\C=C\\[C@H]([C@H](C1=CC=CC(=C1)C2=NNN=N2)O)SCCC(=O)O
InChI
InChI=1S/C25H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(33-18-17-23(30)31)24(32)20-14-13-15-21(19-20)25-26-28-29-27-25/h10-16,19,22,24,32H,2-9,17-18H2,1H3,(H,30,31)(H,26,27,28,29)/b11-10-,16-12+/t22-,24+/m1/s1
InChIKey
YPHOSUPSOWQQCB-AFOLHBCXSA-N
Cross-matching ID
PubChem CID
6436123
CAS Number
98116-53-1
TTD ID
D0G8UG
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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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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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3327).
2 The pharmacological evaluation of LY 170680, a novel leukotriene D4 and E4 antagonist in the guinea-pig. Br J Pharmacol. 1989 Sep;98(1):259-67.