Details of the Drug

General Information of Drug (ID: DM9KF0H)

Drug Name
Ethyl Oxo(Piperidin-1-Yl)Acetate
Synonyms
53074-96-7; Ethyl 1-piperidineglyoxylate; Ethyl 1-piperidineoxoacetate; ETHYL OXO(PIPERIDIN-1-YL)ACETATE; ethyl 2-oxo-2-(piperidin-1-yl)acetate; ASBDXHCMVYVJQQ-UHFFFAOYSA-N; 1-Piperidineaceticacid, a-oxo-, ethyl ester; E1P; Ethyl1-piperidineglyoxylate; EINECS 258-343-9; N-ethoxalylpiperidine; 1w8m; AI3-26189; AC1L2WQF; ethyl 2-oxo-2-piperidylacetate; SCHEMBL1819086; CTK4J7020; DTXSID60201157; MolPort-001-510-784; Ethyl oxo(1-piperidinyl)acetate #; ZINC2149356; ALBB-030316; ethyl 2-oxo-2-piperidin-1-ylacetate; AKOS000444140
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) 185.22
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H15NO3
IUPAC Name
ethyl 2-oxo-2-piperidin-1-ylacetate
Canonical SMILES
CCOC(=O)C(=O)N1CCCCC1
InChI
InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
InChIKey
ASBDXHCMVYVJQQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
104406
CAS Number
53074-96-7
UNII
D7IIF4X1TU
DrugBank ID
DB02419
TTD ID
D0P8IK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rotamase A (PPIA) TTL2ADK PPIA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.