Details of the Drug

General Information of Drug (ID: DM1WCJV)

Drug Name

(+/-)-2-(4'-Butoxyphenyl)thiomorpholin-5-one

Synonyms

CHEMBL598393; BDBM50307364

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)

265.37

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H19NO2S
IUPAC Name: 6-(4-butoxyphenyl)thiomorpholin-3-one
Canonical SMILES: CCCCOC1=CC=C(C=C1)C2CNC(=O)CS2
InChI: InChI=1S/C14H19NO2S/c1-2-3-8-17-12-6-4-11(5-7-12)13-9-15-14(16)10-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)
InChIKey: ATDGSQDDAVNPIE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	2-Arylthiomorpholine derivatives as potent and selective monoamine oxidase B inhibitors. Bioorg Med Chem. 2010 Feb 15;18(4):1388-95.