Details of the Drug

General Information of Drug (ID: DMXQ47M)

Drug Name

(S)-WILLARDIINE

Synonyms

(S)-WILLARDIINE; Willardiine; S(-)-Willardiine; 21416-43-3; 3-(Uracil-1-yl)-L-alanine; (-)-Willardiine; CHEMBL122005; CHEBI:15851; 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine; HWD; 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID; 1mqj; 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine; AC1L98KY; Lopac0_001219; SCHEMBL401191; SCHEMBL13319907; BDBM17661; CTK5H8581; MolPort-003-959-938; ZINC901774; 96108-98-4; 2990AH; AKOS006281897; DB04129; CCG-205293; CS-3618; NCGC00094464-03; HY-12499; EU-0101219; C03584

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

199.16

Logarithm of the Partition Coefficient (xlogp)

-4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C7H9N3O4
IUPAC Name: (2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
Canonical SMILES: C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N
InChI: InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKey: FACUYWPMDKTVFU-BYPYZUCNSA-N

Cross-matching ID

PubChem CID: 440053
ChEBI ID: CHEBI:15851
CAS Number: 21416-43-3
DrugBank ID: DB04129
TTD ID: D04SMQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor AMPA (GRIA)	TTAN6JD	NOUNIPROTAC	Inhibitor	[1]
Glutamate receptor AMPA 1 (GRIA1)	TTVPQTF	GRIA1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glutamate receptor AMPA 1 (GRIA1)	DTT	GRIA1	1.46E-06	-0.63	-0.78
Glutamate receptor AMPA (GRIA)	DTT	NO-GeName	1.79E-04	-0.69	-0.58

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis of willardiine and 6-azawillardiine analogs: pharmacological characterization on cloned homomeric human AMPA and kainate receptor subtypes. J Med Chem. 1997 Oct 24;40(22):3645-50.