Details of the Drug

General Information of Drug (ID: DMJCYMW)

Drug Name

NC00075159

Synonyms

2-{(5Z)-5-[4-(dimethylamino)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid; AC1NSO7A; NC00075159; GTPL7664; MolPort-000-500-763; SMSF0008623; 2-[5-[(4-dimethylaminophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid; AKOS001607119; AKOS016042842; CB00089; ST50147973; AB00099445-01; 2-{5-[4-(dimethylamino)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid; 2-[(5Z)-5-[(4-dimethylaminophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

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)

336.4

Topological Polar Surface Area (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H16N2O3S2
IUPAC Name: 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Canonical SMILES: CC(C(=O)O)N1C(=O)/C(=C/C2=CC=C(C=C2)N(C)C)/SC1=S
InChI: InChI=1S/C15H16N2O3S2/c1-9(14(19)20)17-13(18)12(22-15(17)21)8-10-4-6-11(7-5-10)16(2)3/h4-9H,1-3H3,(H,19,20)/b12-8-
InChIKey: XGTGMKYGVNHPTC-WQLSENKSSA-N

Cross-matching ID

PubChem CID: 5337173
TTD ID: D0FR6J

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv7.4 (KCNQ4)	TT8HGRW	KCNQ4_HUMAN	Activator	[2]

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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: 7664).
2	Identification of novel KCNQ4 openers by a high-throughput fluorescence-based thallium flux assay. Anal Biochem. 2011 Nov 1;418(1):66-72.
3	Homomeric and heteromeric assembly of KCNQ (Kv7) K+ channels assayed by total internal reflection fluorescence/fluorescence resonance energy transfer and patch clamp analysis. J Biol Chem. 2008 Nov 7;283(45):30668-76.
4	Regulation of Kv7 (KCNQ) K+ channel open probability by phosphatidylinositol 4,5-bisphosphate. J Neurosci. 2005 Oct 26;25(43):9825-35.
5	Zinc pyrithione-mediated activation of voltage-gated KCNQ potassium channels rescues epileptogenic mutants. Nat Chem Biol. 2007 May;3(5):287-96.
6	KCNQ4 channels expressed in mammalian cells: functional characteristics and pharmacology. Am J Physiol Cell Physiol. 2001 Apr;280(4):C859-66.
7	The acrylamide (S)-1 differentially affects Kv7 (KCNQ) potassium channels. Neuropharmacology. 2006 Nov;51(6):1068-77.
8	Discovery, Synthesis, and Structure Activity Relationship of a Series of N-Aryl- bicyclo[2.2.1]heptane-2-carboxamides: Characterization of ML213 as a Novel KCNQ2 and KCNQ4 Potassium Channel Opener. ACS Chem Neurosci. 2011 Oct 19;2(10):572-577.