Details of the Drug

General Information of Drug (ID: DMXDVNZ)

Drug Name
S-555739
Indication
Disease Entry ICD 11 Status REF
Allergy 4A80-4A85 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 501.6
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C24H27N3O7S
IUPAC Name
2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
Canonical SMILES
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NC=CO4)OCC(=O)O
InChI
InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)
InChIKey
ZMZNWNTZRWXTJU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59232326
CAS Number
932372-01-5
TTD ID
D0B9DM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin D2 receptor (PTGDR) TTNVEIR PD2R_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Allergy
ICD Disease Classification 4A80-4A85
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin D2 receptor (PTGDR) DTT PTGDR 7.32E-02 -0.05 -0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Shionogi (2011).