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3-Hydroxy-2-(hydroxy(4-nitrophenyl)methyl)-6-methyl-4H-pyran-4-one

ID: ALA4285106

Chembl Id: CHEMBL4285106

PubChem CID: 102423480

Max Phase: Preclinical

Molecular Formula: C13H11NO6

Molecular Weight: 277.23

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(=O)c(O)c(C(O)c2ccc([N+](=O)[O-])cc2)o1

Standard InChI: InChI=1S/C13H11NO6/c1-7-6-10(15)12(17)13(20-7)11(16)8-2-4-9(5-3-8)14(18)19/h2-6,11,16-17H,1H3

Standard InChI Key: HZQCMTQGBPVPMM-UHFFFAOYSA-N

Parent:

ALA4285106
3-Hydroxy-2-[hydroxy-(4-nitrophenyl)methyl]-6-methylpyran-4-one

Pseudomonas aeruginosa (123386 Activities)

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

pqsA Anthranilate--CoA ligase (41 Activities)

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

lasB Pseudolysin (353 Activities)

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

rhlA Rhamnosyltransferase 1 subunit A (60 Activities)

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

RAW264.7 (28094 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: 277.23	Molecular Weight (Monoisotopic): 277.0586	AlogP: 1.64	#Rotatable Bonds: 3
Polar Surface Area: 113.81	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.35	CX Basic pKa: ┄	CX LogP: 1.43	CX LogD: 1.38
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.65	Np Likeness Score: -0.07

1. Li YB, Liu J, Huang ZX, Yu JH, Xu XF, Sun PH, Lin J, Chen WM.. (2018) Design, synthesis and biological evaluation of 2-substituted 3-hydroxy-6-methyl-4H-pyran-4-one derivatives as Pseudomonas aeruginosa biofilm inhibitors., 158 [PMID:30245399] [10.1016/j.ejmech.2018.09.041]

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