Details of the Drug

General Information of Drug (ID: DM2NEX4)

Drug Name

2-Oxa-spiro[4.4]nonan-1-one

Synonyms

2-Oxaspiro[4.4]nonan-1-one; 5732-98-9; 2-oxaspiro[4,4]nonan-1-one; CHEMBL330370; SCHEMBL11055887; CTK1H4141; DTXSID90574422; MolPort-028-950-793; ZINC13734068

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)

140.18

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C8H12O2
IUPAC Name: 2-oxaspiro[4.4]nonan-1-one
Canonical SMILES: C1CCC2(C1)CCOC2=O
InChI: InChI=1S/C8H12O2/c9-7-8(5-6-10-7)3-1-2-4-8/h1-6H2
InChIKey: PBZONIMHAVOWHW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15566992
CAS Number: 5732-98-9
TTD ID: D0X4OW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor alpha-1 (GABRA1)	TT1MPAY	GBRA1_HUMAN	Inhibitor	[1]
GABA(A) receptor beta-2 (GABRB2)	TTZA1NY	GBRB2_HUMAN	Inhibitor	[1]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[1]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Alpha-spirocyclopentyl- and alpha-spirocyclopropyl-gamma-butyrolactones: conformationally constrained derivatives of anticonvulsant and convulsant ... J Med Chem. 1994 Jan 21;37(2):275-86.