Details of the Drug

General Information of Drug (ID: DM7QE51)

Drug Name
I-309
Synonyms
2050-48-8; bis(4-bromophenyl)sulfone; 4,4'-Sulfonylbis(bromobenzene); Bis(p-bromophenyl) sulfone; Sulfone, bis(p-bromophenyl); 4-Bromophenyl sulfone; 4,4'-Dibromodiphenyl sulfone; 1,1'-sulfonylbis(4-bromobenzene); 4,4'-Dibromodiphenylsulfone; Benzene, 1,1'-sulfonylbis[4-bromo-; 4,4'-DIBROMO DIPHENYL SULFONE; Bis(p-bromophenyl)sulfone; Benzene, 1,1'-sulfonylbis(4-bromo-; NSC 43047; BRN 2505841; 1-bromo-4-(4-bromophenyl)sulfonylbenzene; AI3-22602; AK112394; 1-bromo-4-(4-bromophenyl)sulfonyl-benzene
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.07
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H8Br2O2S
IUPAC Name
1-bromo-4-(4-bromophenyl)sulfonylbenzene
Canonical SMILES
C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C12H8Br2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
InChIKey
QBNABJXQGRVIRA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
95927
CAS Number
2050-48-8
TTD ID
D0K5QW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 8 (CCR8) TTE836A CCR8_HUMAN Binder [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-C chemokine receptor type 8 (CCR8) DTT CCR8 2.96E-02 0.07 0.25
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: 812).
2 The chemokine receptor CCR8 is preferentially expressed in Th2 but not Th1 cells. J Immunol. 1998 Jul 15;161(2):547-51.