Details of the Drug

General Information of Drug (ID: DMZVHSB)

Drug Name
2-(N-Morpholino)-Ethanesulfonic Acid
Synonyms Jsp003925
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): 1 Molecular Weight (mw) 195.24
Logarithm of the Partition Coefficient (xlogp) -3.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H13NO4S
IUPAC Name
2-morpholin-4-ium-4-ylethanesulfonate
Canonical SMILES
C1COCC[NH+]1CCS(=O)(=O)[O-]
InChI
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
InChIKey
SXGZJKUKBWWHRA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4478249
ChEBI ID
CHEBI:39408
CAS Number
4432-31-9
DrugBank ID
DB03814
TTD ID
D07KZA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Bacterial Flavohemoglobin (Bact hmp) TTNAW8S HMP_ECOLI Inhibitor [1]
Bacterial Glucosamine-6-phosphate synthase (Bact glmS) TTC67I0 GLMS_ECOLI Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Chymase (CYM) TT8VUE0 CMA1_HUMAN Inhibitor [1]
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) TTN7BL9 DHI1_HUMAN Inhibitor [1]
Polypeptide deformylase (PDF) TT9SL3Q DEFM_HUMAN Inhibitor [1]
Staphylococcus Beta-lactamase (Stap-coc blaZ) TTHI19T BLAC_STAAU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.