Details of the Drug

General Information of Drug (ID: DM48MC3)

Drug Name

WAY-256805

Synonyms

WAY-256805; CHEMBL469668

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

459.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C20H31Cl2F3N2O2
IUPAC Name: 1-[(1S)-2-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
Canonical SMILES: CN1CCN(CC1)C[C@H](C2=CC(=CC=C2)OC(F)(F)F)C3(CCCCC3)O.Cl.Cl
InChI: InChI=1S/C20H29F3N2O2.2ClH/c1-24-10-12-25(13-11-24)15-18(19(26)8-3-2-4-9-19)16-6-5-7-17(14-16)27-20(21,22)23;;/h5-7,14,18,26H,2-4,8-13,15H2,1H3;2*1H/t18-;;/m1../s1
InChIKey: DJVJRXDBDBMWFD-JPKZNVRTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors. J Med Chem. 2008 Jul 10;51(13):4038-49.