Details of the Drug

General Information of Drug (ID: DM1DNRP)

Drug Name

(S)-5-iodowillardiine

Synonyms

IODO-WILLARDIINE; S-5-Iodowillardiine; (S)-(-)-5-IODOWILLARDIINE; (s)-5-iodowillardiine; 140187-25-3; CHEMBL121915; 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID; IWD; 5 Iodowillardine; 5-iodowillardiine; 1mqg; Tocris-0307; AC1L9KKQ; Lopac0_001239; SCHEMBL401659; GTPL4071; SCHEMBL13319969; DTXSID90332246; MolPort-006-069-040; ZINC2047688; BDBM50060627; AKOS024457411; DB02818; CCG-205313; NCGC00024529-01; NCGC00024529-02; EU-0101239; B6252; W-110; SR-01000597629; SR-01000075424; SR-01000075424-1; J-007367

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): 1

Molecular Weight (mw)

325.06

Topological Polar Surface Area (xlogp)

-3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C7H8IN3O4
IUPAC Name: (2S)-2-amino-3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid
Canonical SMILES: C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I
InChI: InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N

Cross-matching ID

PubChem CID: 447196
CAS Number: 140187-25-3
DrugBank ID: DB02818
TTD ID: D01DMS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic kainate 1 (GRIK1)	TT0MYE2	GRIK1_HUMAN	Agonist	[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: 4071).
2	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. (Target id: 450).
3	Development of medications for alcohol use disorders: recent advances and ongoing challenges. Expert Opin Emerg Drugs. 2005 May;10(2):323-43.
4	Pharmacogenetics of new analgesics. Br J Pharmacol. 2011 Jun;163(3):447-60.
5	The efficacy of the AMPA receptor antagonist NS1209 and lidocaine in nerve injury pain: a randomized, double-blind, placebo-controlled, three-way crossover study. Anesth Analg. 2009 Apr;108(4):1311-9.
6	4,10-Dihydro-4-oxo-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid derivatives: highly potent and selective AMPA receptors antagonists with... Bioorg Med Chem Lett. 2000 May 15;10(10):1133-7.
7	Chemo-enzymatic synthesis of a series of 2,4-syn-functionalized (S)-glutamate analogues: new insight into the structure-activity relation of ionotr... J Med Chem. 2008 Jul 24;51(14):4093-103.
8	Synthesis of chiral 1-(2'-amino-2'-carboxyethyl)-1,4-dihydro-6,7-quinoxaline-2,3-diones: alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate recep... J Med Chem. 1996 Oct 25;39(22):4430-8.