Details of the Drug

General Information of Drug (ID: DMQ0IOF)

Drug Name
ICI-169369
Synonyms
2-Detpq; Ici 169369; 2-((2-(dimethylamino)ethyl)thio)-3-phenylquinoline; 85273-95-6; Ici-169,369; UNII-4CT4CS5BA7; ICI-169369; 4CT4CS5BA7; N,N-dimethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine; Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-; Ethanamine, N,N-dimethyl-2-[(3-phenyl-2-quinolinyl)thio]-; AC1L3UA4; GTPL273; AC1Q7E25; SCHEMBL2640021; CHEMBL1191534; CTK2I4265; BDBM84945; DTXSID40234468; 85273-96-7 (hydrochloride); n,n-dimethyl-2-[(3-phenylquinolin-2-yl)sulfanyl]ethanamine; ZINC5140456; PDSP2_001405
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 308.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H20N2S
IUPAC Name
N,N-dimethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine
Canonical SMILES
CN(C)CCSC1=NC2=CC=CC=C2C=C1C3=CC=CC=C3
InChI
InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3
InChIKey
HYOLQGVNMQNERE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122265
CAS Number
85273-95-6
TTD ID
D05KHN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Modulator [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_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]
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Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
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: 273).
2 Serotonin 5-HT(2A) receptor antagonists in the treatment of insomnia: present status and future prospects.Drugs Today (Barc).2010 Mar;46(3):183-93.
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.