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]
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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

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]

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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

Jump to Detail Molecular Interaction Atlas of This Drug

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)

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: 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.