Details of the Drug

General Information of Drug (ID: DMS31YW)

• Drug Name: YM-57158
• Synonyms: YM-158; 3-(4-tert-Butylthiazol-2-ylmethoxy)-N-[5-[3-(4-chlorophenylsulfonyl)propyl]-2-(1H-tetrazol-5-ylmethoxy)phenyl]benzamide monosodium salt monohydrate

Indication

Disease Entry	ICD 11	Status	REF
Allergic rhinitis	CA08.0	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 721.2
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 14
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C32H34ClN6NaO6S2
  IUPAC Name: sodium;[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzoyl]-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]azanide;hydrate
  Canonical SMILES: CC(C)(C)C1=CSC(=N1)COC2=CC=CC(=C2)C(=O)[N-]C3=C(C=CC(=C3)CCCS(=O)(=O)C4=CC=C(C=C4)Cl)OCC5=NNN=N5.O.[Na+]
  InChI: InChI=1S/C32H33ClN6O5S2.Na.H2O/c1-32(2,3)28-20-45-30(35-28)19-43-24-8-4-7-22(17-24)31(40)34-26-16-21(9-14-27(26)44-18-29-36-38-39-37-29)6-5-15-46(41,42)25-12-10-23(33)11-13-25;;/h4,7-14,16-17,20H,5-6,15,18-19H2,1-3H3,(H2,34,36,37,38,39,40);;1H2/q;+1;/p-1
  InChIKey: XHOMMMSIYBSJNL-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 5312140
  TTD ID: D0K2NA

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	[1]
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Allergic rhinitis
• ICD Disease Classification: CA08.0

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
Thromboxane A2 receptor (TBXA2R)	DTT	TBXA2R	2.78E-04	-0.11	-0.31

References

• [1] In vitro pharmacologic profile of YM158, a new dual antagonist for LTD4 and TXA2 receptors. J Pharmacol Exp Ther. 1998 Nov;287(2):633-9.