Details of the Drug

General Information of Drug (ID: DM2QJKZ)

Drug Name

SB 258585

Synonyms

SB-258585; SB258585; SB-258,585; Tocris-1961; NCGC00025328-01; AC1MN2NM; SCHEMBL678180; CHEMBL60264; GTPL3232; CHEBI:93418; BDBM86428; ZINC3923836; NCGC00025328-02; BRD-K80639402-003-01-1; 4-iodo-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]benzenesulfonamide; 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide; Benzenesulfonamide, 4-iodo-N-(4-methoxy-3-(4-methyl-1-piperazinyl)phenyl)-

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)

487.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H22IN3O3S
IUPAC Name: 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
Canonical SMILES: CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC
InChI: InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3248571
ChEBI ID: CHEBI:93418
CAS Number: 209480-63-7
TTD ID: D0L7PA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 6 receptor (HTR6)	TTJS8PY	5HT6R_HUMAN	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
5-hydroxytryptamine receptor 6 (HTR6)	OT8GTDDY	5HT6R_HUMAN	Protein Interaction/Cellular Processes	[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
5-HT 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71

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: 3232).
2	5-HT6 receptor binding sites in schizophrenia and following antipsychotic drug administration: autoradiographic studies with [125I]SB-258585. Synapse. 2002 Sep 1;45(3):191-9.