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]
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
CHEMBL92426
CAS Number
201038-74-6
UNII
KC8KP5XU6F
DrugBank ID
DB13988
TTD ID
D0YP7L
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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: 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.