Details of the Drug

General Information of Drug (ID: DM79QC2)

Drug Name

S-methyl 4-methyl-4-morpholinopent-2-ynethioate

Synonyms

CHEMBL447917; SCHEMBL18768283; 4-methyl-4-morpholin-4-ylpent-2-ynthioic acid S-methyl ester

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)

227.33

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H17NO2S
IUPAC Name: S-methyl 4-methyl-4-morpholin-4-ylpent-2-ynethioate
Canonical SMILES: CC(C)(C#CC(=O)SC)N1CCOCC1
InChI: InChI=1S/C11H17NO2S/c1-11(2,5-4-10(13)15-3)12-6-8-14-9-7-12/h6-9H2,1-3H3
InChIKey: XEVZURDMZKIWMB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty aldehyde dehydrogenase (ALDH3A2)	TTB6UM0	AL3A2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Aldehyde dehydrogenase inhibitors: alpha,beta-acetylenic N-substituted aminothiolesters are reversible growth inhibitors of normal epithelial but i... Eur J Med Chem. 2008 May;43(5):906-16.