Details of the Drug

General Information of Drug (ID: DM0BNYU)

Drug Name

NV-31

Synonyms

NV-31; 335259-33-1; GTPL2375; SCHEMBL7752800; SCHEMBL7752805; 4-tert-butyl-1-oxothian-4-ol; CHEMBL1092620; CTK1B8381; DTXSID10436639; 2H-Thiopyran-4-ol, 4-(1,1-dimethylethyl)tetrahydro-, 1-oxide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

190.31

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H18O2S
IUPAC Name: 4-tert-butyl-1-oxothian-4-ol
Canonical SMILES: CC(C)(C)C1(CCS(=O)CC1)O
InChI: InChI=1S/C9H18O2S/c1-8(2,3)9(10)4-6-12(11)7-5-9/h10H,4-7H2,1-3H3
InChIKey: BKPWCHDEUGQJRG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10198012
CAS Number: 335259-33-1
TTD ID: D09SZL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine receptor (GlyR)	TTZ8EM9	GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN	Not Available	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2375).
2	Subunit-specific potentiation of recombinant glycine receptors by NV-31, a bilobalide-derived compound. Neurosci Lett. 2008 Apr 18;435(2):147-51.