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2,3-Dihydro-[1,4]dioxino[2,3-g]quinoline-7,9-dicarboxylic acid

ID: ALA72266

Chembl Id: CHEMBL72266

PubChem CID: 10945666

Max Phase: Preclinical

Molecular Formula: C13H9NO6

Molecular Weight: 275.22

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1cc(C(=O)O)c2cc3c(cc2n1)OCCO3

Standard InChI: InChI=1S/C13H9NO6/c15-12(16)7-3-9(13(17)18)14-8-5-11-10(4-6(7)8)19-1-2-20-11/h3-5H,1-2H2,(H,15,16)(H,17,18)

Standard InChI Key: FXNMVFTXZWAXNA-UHFFFAOYSA-N

Parent:

ALA72266
2,3-Dihydro-[1,4]dioxino[2,3-g]quinoline-7,9-dicarboxylic acid

Slc17a8 Vesicular glutamate transporter 3 (89 Activities)

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

Slc17a1 Renal sodium-dependent phosphate transport protein 1 (33 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: 275.22	Molecular Weight (Monoisotopic): 275.0430	AlogP: 1.40	#Rotatable Bonds: 2
Polar Surface Area: 105.95	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 0.99	CX Basic pKa: 4.95	CX LogP: 0.65	CX LogD: -5.27
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.85	Np Likeness Score: -0.40

1. Carrigan CN, Bartlett RD, Esslinger CS, Cybulski KA, Tongcharoensirikul P, Bridges RJ, Thompson CM.. (2002) Synthesis and in vitro pharmacology of substituted quinoline-2,4-dicarboxylic acids as inhibitors of vesicular glutamate transport., 45 (11): [PMID:12014964] [10.1021/jm010261z]
2. Carrigan CN, Esslinger CS, Bartlett RD, Bridges RJ, Thompson CM.. (1999) Quinoline-2,4-dicarboxylic acids: synthesis and evaluation as inhibitors of the glutamate vesicular transport system., 9 (17): [PMID:10498218] [10.1016/s0960-894x(99)00444-8]

Source(1):