Details of the Drug

General Information of Drug (ID: DMM2GQC)

Drug Name
9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid
Synonyms CHEMBL333720; 9-Mercaptomethyl-10-oxo-azecane-2-carboxylic acid; SCHEMBL7391643
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) 245.34
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H19NO3S
IUPAC Name
10-oxo-9-(sulfanylmethyl)azecane-2-carboxylic acid
Canonical SMILES
C1CCCC(NC(=O)C(CC1)CS)C(=O)O
InChI
InChI=1S/C11H19NO3S/c13-10-8(7-16)5-3-1-2-4-6-9(12-10)11(14)15/h8-9,16H,1-7H2,(H,12,13)(H,14,15)
InChIKey
MWNHNWDDMZYRSH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19930853
TTD ID
D0DY1C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design and synthesis of an orally active macrocyclic neutral endopeptidase 24.11 inhibitor. J Med Chem. 1993 Nov 26;36(24):3821-8.