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(S)-2-(4-nitrophenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide

ID: ALA468791

Chembl Id: CHEMBL468791

PubChem CID: 25014708

Max Phase: Preclinical

Molecular Formula: C12H12N2O5

Molecular Weight: 264.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O

Standard InChI: InChI=1S/C12H12N2O5/c15-11(13-10-5-6-19-12(10)16)7-8-1-3-9(4-2-8)14(17)18/h1-4,10H,5-7H2,(H,13,15)/t10-/m0/s1

Standard InChI Key: FKWJNVQXRLPCPN-JTQLQIEISA-N

Parent:

ALA468791
(S)-2-(4-nitrophenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide

traR Transcriptional activator protein traR (147 Activities)

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

luxR Transcriptional activator protein luxR (62 Activities)

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

luxR Transcriptional activator protein luxR (400 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: 264.24	Molecular Weight (Monoisotopic): 264.0746	AlogP: 0.57	#Rotatable Bonds: 4
Polar Surface Area: 98.54	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.50	CX Basic pKa: ┄	CX LogP: 0.69	CX LogD: 0.69
Aromatic Rings: 1	Heavy Atoms: 19	QED Weighted: 0.49	Np Likeness Score: -0.98

1. Geske GD, Mattmann ME, Blackwell HE.. (2008) Evaluation of a focused library of N-aryl L-homoserine lactones reveals a new set of potent quorum sensing modulators., 18 (22): [PMID:18760602] [10.1016/j.bmcl.2008.07.089]
2. Chbib C.. (2020) Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria., 28 (3): [PMID:31918952] [10.1016/j.bmc.2019.115282]

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