Details of the Drug

General Information of Drug (ID: DM8WTGA)

Drug Name

SB-269970

Synonyms

Pyrrolidine, 1-((3-hydroxyphenyl)sulfonyl)-2-(2-(4-methyl-1-piperidinyl)ethyl)-, (R)-; 201038-74-6; SB 269970; (R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol; CHEMBL282199; SB269970; 3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol; SB-269,970; NCGC00025229-01; Tocris-1612; [3H]SB269970; AC1O7H0E; Lopac0_001059; SCHEMBL375474; GTPL3247; GTPL3233; CHEBI:92426; BCPP000080; ZINC3982174; BDBM50098551; 2921AH; AKOS024465019; CS-1645; CCG-205136; SB19510

Indication

Disease Entry	ICD 11	Status	REF
Sleep-wake disorder	7A00-7B2Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H28N2O3S
IUPAC Name: 3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol
Canonical SMILES: CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O
InChI: InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N

Cross-matching ID

PubChem CID: 6604889
ChEBI ID: CHEBI:92426
CAS Number: 201038-74-6
DrugBank ID: DB13988
TTD ID: D0YP7L

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
5-hydroxytryptamine receptor 7 (HTR7)	OT44DEWB	5HT7R_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Sleep-wake disorder

ICD Disease Classification

7A00-7B2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 7 receptor (HTR7)	DTT	HTR7	9.79E-01	-0.08	-0.32

Molecular Expression Atlas (MEA)

MEA Detail

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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: 3233).
2	[(3)H]-SB-269970--A selective antagonist radioligand for 5-HT(7) receptors. Br J Pharmacol. 2000 May;130(2):409-17.
3	Clozapine and other competitive antagonists reactivate risperidone-inactivated h5-HT7 receptors: radioligand binding and functional evidence for GPCR homodimer protomer interactions. Psychopharmacology (Berl). 2010 Dec;212(4):687-97. doi: 10.1007/s00213-010-2001-x. Epub 2010 Sep 9.