Details of the Drug

General Information of Drug (ID: DMCIZ7P)

Drug Name

(S)-5-fluorowillardiine

Synonyms

5-Fluorowillardiine; (S)-(-)-5-fluorowillardiine; 140187-23-1; FLUORO-WILLARDIINE; (S)-F-Willardiine; (S)-5-FLUOROWILLARDIINE; 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID; CHEMBL123132; CHEBI:42549; 3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine; (S)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimmidinepropanoic acid; 3-(5-fluorouracil-1-yl)-L-alanine; (2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid; (S)-(-)-5-fluorowillardine

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

217.15

Logarithm of the Partition Coefficient (xlogp)

-4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C7H8FN3O4
IUPAC Name: (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
Canonical SMILES: C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F
InChI: InChI=1S/C7H8FN3O4/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: DBWPFHJYSTVBCZ-BYPYZUCNSA-N

Cross-matching ID

PubChem CID: 126569
ChEBI ID: CHEBI:42549
CAS Number: 140187-23-1
DrugBank ID: DB02966
TTD ID: D09LXQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor AMPA 1 (GRIA1)	TTVPQTF	GRIA1_HUMAN	Agonist	[2]
Glutamate receptor AMPA 2 (GRIA2)	TT9HLZ0	GRIA2_HUMAN	Agonist	[3]
Glutamate receptor AMPA 3 (GRIA3)	TT82EZV	GRIA3_HUMAN	Agonist	[4]
Glutamate receptor AMPA 4 (GRIA4)	TTPJR0G	GRIA4_HUMAN	Agonist	[5]

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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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 4070).
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: 444).
3	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: 445).
4	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: 446).
5	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: 447).