Details of the Drug

General Information of Drug (ID: DM05IQU)

Drug Name

S-14506

Synonyms

UNII-YVO8LE53MI; S-14506; YVO8LE53MI; 135722-25-7; CHEBI:64101; S14506; 4-fluoro-N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide; 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide; NCGC00025289-01; Tocris-1771; J485.975H; GTPL24; AC1L300Q; SCHEMBL6364443; DTXSID9043986; CHEMBL1590266; CTK8G8605; MolPort-042-665-626; ZINC64725931; N-(2-(4-(7-Methoxy-1-naphthyl)piperazino)ethyl)-4-fluorobenzamide; 4-Fluoro-N-(2-(4-(7-methoxy-1-naphthyl)piperazine-1-yl)ethyl)benzamide; Benzamide, 4-fluoro-N

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)

407.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H26FN3O2
IUPAC Name: 4-fluoro-N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide
Canonical SMILES: COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1
InChI: InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)
InChIKey: IFMQODYDAUKKEN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 131906
ChEBI ID: CHEBI:64101
CAS Number: 135722-25-7
TTD ID: D0A6PL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Modulator	[2]

------------------------------------------------------------------------------------

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 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

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: 24).
2	S 14506: novel receptor coupling at 5-HT(1A) receptors. Neuropharmacology. 2001 Mar;40(3):334-44.