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2-heptyl-3-(hydroxymethyl)-6-nitroquinolin-4(1H)-one

ID: ALA3235396

Chembl Id: CHEMBL3235396

PubChem CID: 86765186

Max Phase: Preclinical

Molecular Formula: C17H22N2O4

Molecular Weight: 318.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1CO

Standard InChI: InChI=1S/C17H22N2O4/c1-2-3-4-5-6-7-15-14(11-20)17(21)13-10-12(19(22)23)8-9-16(13)18-15/h8-10,20H,2-7,11H2,1H3,(H,18,21)

Standard InChI Key: IJCSNVRTCJOFHH-UHFFFAOYSA-N

Parent:

ALA3235396
2-heptyl-3-(hydroxymethyl)-6-nitro-1H-quinolin-4-one

KCNH2 Tclin HERG (29587 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

lasR Transcriptional activator protein lasR (432 Activities)

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

yeeY2 Transcriptional regulator MvfR (122 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: 318.37	Molecular Weight (Monoisotopic): 318.1580	AlogP: 3.44	#Rotatable Bonds: 8
Polar Surface Area: 96.23	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.93	CX Basic pKa: ┄	CX LogP: 3.95	CX LogD: 3.95
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.44	Np Likeness Score: -0.18

1. Lu C, Kirsch B, Maurer CK, de Jong JC, Braunshausen A, Steinbach A, Hartmann RW.. (2014) Optimization of anti-virulence PqsR antagonists regarding aqueous solubility and biological properties resulting in new insights in structure-activity relationships., 79 [PMID:24735643] [10.1016/j.ejmech.2014.04.016]
2. Hossain MA, Sattenapally N, Parikh HI, Li W, Rumbaugh KP, German NA.. (2020) Design, synthesis, and evaluation of compounds capable of reducing Pseudomonas aeruginosa virulence., 185 [PMID:31706639] [10.1016/j.ejmech.2019.111800]

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