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
CHEMBL64101
CAS Number
135722-25-7
TTD ID
D0A6PL
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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) 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) 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.