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
Logarithm of the Partition Coefficient (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
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.