Details of the Drug

General Information of Drug (ID: DMKFSQ8)

Drug Name
(+/-)-2-(4'-Methoxyphenyl)thiomorpholine
Synonyms
2-(4-methoxyphenyl)thiomorpholine; CHEMBL598395; AC1Q4AWZ; 2-(4-Methoxyphenyl) Thiomorpholine Hydrochloride; SCHEMBL1636984; AC1NM467; YAPWTYUHWOWUHY-UHFFFAOYSA-N; 2-(4-methoxyphenyl)-thiomorpholine; 2-(4'-methoxyphenyl)thiomorpholine; BDBM50307365; AKOS022304555; MCULE-4309621221; 1001940-39-1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 209.31
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H15NOS
IUPAC Name
2-(4-methoxyphenyl)thiomorpholine
Canonical SMILES
COC1=CC=C(C=C1)C2CNCCS2
InChI
InChI=1S/C11H15NOS/c1-13-10-4-2-9(3-5-10)11-8-12-6-7-14-11/h2-5,11-12H,6-8H2,1H3
InChIKey
YAPWTYUHWOWUHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4996817
ChEBI ID
CHEMBL598395
CAS Number
1001940-39-1
TTD ID
D08TFN
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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 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
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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.