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4-bromo-5-(bromomethylene)-3-methylfuran-2(5H)-one

ID: ALA3116447

Chembl Id: CHEMBL3116447

PubChem CID: 44469605

Max Phase: Preclinical

Molecular Formula: C6H4Br2O2

Molecular Weight: 267.90

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1=C(Br)/C(=C\Br)OC1=O

Standard InChI: InChI=1S/C6H4Br2O2/c1-3-5(8)4(2-7)10-6(3)9/h2H,1H3/b4-2+

Standard InChI Key: DWBIFKKMTVAYDE-DUXPYHPUSA-N

Parent:

ALA3116447
(5E)-4-bromo-5-(bromomethylidene)-3-methylfuran-2-one

SK-N-SH (1499 Activities)

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

lasR Transcriptional activator protein lasR (432 Activities)

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

Escherichia coli (133304 Activities)

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

rhlR Regulatory protein RhlR (305 Activities)

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

Pseudomonas aeruginosa (123386 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: 267.90	Molecular Weight (Monoisotopic): 265.8578	AlogP: 2.45	#Rotatable Bonds: ┄
Polar Surface Area: 26.30	Molecular Species: ┄	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.04	CX LogD: 2.04
Aromatic Rings: ┄	Heavy Atoms: 10	QED Weighted: 0.63	Np Likeness Score: 1.93

1. Yang S, Abdel-Razek OA, Cheng F, Bandyopadhyay D, Shetye GS, Wang G, Luk YY.. (2014) Bicyclic brominated furanones: a new class of quorum sensing modulators that inhibit bacterial biofilm formation., 22 (4): [PMID:24485124] [10.1016/j.bmc.2014.01.004]
2. Shetye GS, Singh N, Gao X, Bandyopadhyay D, Yan A, Luk Y. (2013) Structures and biofilm inhibition activities of brominated furanones for Escherichia coli and Pseudomonas aeruginosa, 4 (7): [10.1039/C3MD00059A]

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