Details of the Drug

General Information of Drug (ID: DMTJI4F)

Drug Name

(E)-2-(4-fluorostyryl)-5-(phenylsulfinyl)pyridine

Synonyms

CHEMBL240886; (E)-2-(4-fluorostyryl)-5-(phenylsulfinyl)pyridine

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)

323.4

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H14FNOS
IUPAC Name: 5-(benzenesulfinyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]pyridine
Canonical SMILES: C1=CC=C(C=C1)S(=O)C2=CN=C(C=C2)/C=C/C3=CC=C(C=C3)F
InChI: InChI=1S/C19H14FNOS/c20-16-9-6-15(7-10-16)8-11-17-12-13-19(14-21-17)23(22)18-4-2-1-3-5-18/h1-14H/b11-8+
InChIKey: YFWOOEBYKGJCJO-DHZHZOJOSA-N

Cross-matching ID

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	Inhibitor	[1]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[1]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2,5-Disubstituted pyridines: the discovery of a novel series of 5-HT2A ligands. Bioorg Med Chem Lett. 2007 May 1;17(9):2643-8.