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

Structure

3D MOL

2D MOL

#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