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(S)-2-Amino-3-(5-nitro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid

ID: ALA121191

Chembl Id: CHEMBL121191

PubChem CID: 11096831

Max Phase: Preclinical

Molecular Formula: C7H8N4O6

Molecular Weight: 244.16

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O

Standard InChI: InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1

Standard InChI Key: IEBVITXSHAFLJR-VKHMYHEASA-N

Parent:

ALA121191
3-(5-Nitro-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl)-L-Alanine

GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRIK5 Tclin Glutamate receptor ionotropic kainate 5 (45 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 244.16	Molecular Weight (Monoisotopic): 244.0444	AlogP: -2.14	#Rotatable Bonds: 4
Polar Surface Area: 161.32	Molecular Species: ZWITTERION	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 10	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.47	CX Basic pKa: 8.61	CX LogP: -4.23	CX LogD: -4.90
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.40	Np Likeness Score: -0.43

1. Jane DE, Hoo K, Kamboj R, Deverill M, Bleakman D, Mandelzys A.. (1997) Synthesis of willardiine and 6-azawillardiine analogs: pharmacological characterization on cloned homomeric human AMPA and kainate receptor subtypes., 40 (22): [PMID:9357531] [10.1021/jm9702387]

Source(1):