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ethyl 2-(5-((5-(2-bromo-4-methylphenyl)furan-2-yl)methylene)-2,4-dioxothiazolidin-3-yl)acetate

ID: ALA583892

Chembl Id: CHEMBL583892

PubChem CID: 1755783

Max Phase: Preclinical

Molecular Formula: C19H16BrNO5S

Molecular Weight: 450.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C1=O

Standard InChI: InChI=1S/C19H16BrNO5S/c1-3-25-17(22)10-21-18(23)16(27-19(21)24)9-12-5-7-15(26-12)13-6-4-11(2)8-14(13)20/h4-9H,3,10H2,1-2H3/b16-9-

Standard InChI Key: MQNCXPOMDAPQOF-SXGWCWSVSA-N

Parent:

ALA583892
Ethyl (5-{[5-(2-bromo-4-methylphenyl)-2-furyl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl)acetate

ITGB2 Tclin Integrin alpha-M/beta-2 (32 Activities)

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

SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)

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

SLC1A1 Tchem Excitatory amino acid transporter 3 (527 Activities)

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

SLC1A2 Tchem Excitatory amino acid transporter 2 (552 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: 450.31	Molecular Weight (Monoisotopic): 448.9933	AlogP: 4.62	#Rotatable Bonds: 5
Polar Surface Area: 76.82	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.96	CX LogD: 3.96
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.49	Np Likeness Score: -1.76

1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V.. (2009) Identification of novel agonists of the integrin CD11b/CD18., 19 (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077]
2. Hansen SW, Erichsen MN, Fu B, Bjørn-Yoshimoto WE, Abrahamsen B, Hansen JC, Jensen AA, Bunch L.. (2016) Identification of a New Class of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitors Followed by a Structure-Activity Relationship Study., 59 (19): [PMID:27626828] [10.1021/acs.jmedchem.6b01058]

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