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2-(3-Ethyl-1,2,4-oxadiazol-5-yl)naphtho[2,3-b]furan-4,9-dione

ID: ALA2171357

Chembl Id: CHEMBL2171357

PubChem CID: 66561017

Max Phase: Preclinical

Molecular Formula: C16H10N2O4

Molecular Weight: 294.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1

Standard InChI: InChI=1S/C16H10N2O4/c1-2-12-17-16(22-18-12)11-7-10-13(19)8-5-3-4-6-9(8)14(20)15(10)21-11/h3-7H,2H2,1H3

Standard InChI Key: QTTBVKDJGZXCAD-UHFFFAOYSA-N

Parent:

ALA2171357
2-(3-Ethyl-1,2,4-oxadiazol-5-yl)benzo[f][1]benzofuran-4,9-dione

HaCaT (4069 Activities)

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

NQO1 NQO1 protein (5 Activities)

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

POR Tbio NADPH--cytochrome P450 reductase (112 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: 294.27	Molecular Weight (Monoisotopic): 294.0641	AlogP: 2.67	#Rotatable Bonds: 2
Polar Surface Area: 86.20	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.60	CX LogD: 2.60
Aromatic Rings: 3	Heavy Atoms: 22	QED Weighted: 0.56	Np Likeness Score: -0.51

1. Reichstein A, Vortherms S, Bannwitz S, Tentrop J, Prinz H, Müller K.. (2012) Synthesis and structure-activity relationships of lapacho analogues. 1. Suppression of human keratinocyte hyperproliferation by 2-substituted naphtho[2,3-b]furan-4,9-diones, activation by enzymatic one- and two-electron reduction, and intracellular generation of superoxide., 55 (16): [PMID:22845014] [10.1021/jm3009597]

Source(1):