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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.