Details of the Drug

General Information of Drug (ID: DMG58FX)

Drug Name

WAY-100635

Synonyms

N-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide; 162760-96-5; Way 100635; UNII-71IH826FEG; CHEMBL31354; 71IH826FEG; N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide; WAY100635; Rec 0/0277; [3H]WAY100635; WAY 100,635; WAY-100,635; Lopac-W-108; AC1L1KWK; GTPL80; AC1Q5IB0; SCHEMBL84178; Lopac0_001229; WAY-100635 maleate salt/; GTPL3251; BDBM86708; DTXSID20167467; CHEBI:125619; EX-A1053; ZINC52541473; 2799AH; PDSP2_001699; PDSP1_001716; ABP000343; AKOS027313833; SB19513; NSC_104911; CS-0418; CCG-205303

Indication

Disease Entry	ICD 11	Status	REF
Eating disorder	6B82	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

422.6

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H34N4O2
IUPAC Name: N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
Canonical SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4
InChI: InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5684
ChEBI ID: CHEBI:125619
CAS Number: 162760-96-5
TTD ID: D07BCO

Combinatorial Drugs (CBD)

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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	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
5-hydroxytryptamine receptor 1A (HTR1A)	OT38K9MK	5HT1A_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Eating disorder

ICD Disease Classification

6B82

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

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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: 80).
2	Pharmacological characterization of recombinant human 5-hydroxytryptamine1A receptors using a novel antagonist radioligand, [3H]WAY-100635. Life Sci. 1997;60(9):653-65.
3	Design, synthesis, radiolabeling, and in vitro and in vivo evaluation of bridgehead iodinated analogues of N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide (WAY-100635) as potential SPECT ligands for the 5-HT1A receptor. J Med Chem. 2011 May 26;54(10):3480-91. doi: 10.1021/jm1009956. Epub 2011 Apr 26.