2-(4-((1-(4-(Trifluoromethyl)phenyl)-1H-1,2,3-triazol-4yl)methoxy)phenyl)naphtho[1,2-d]oxazole

Names and Identifiers

Canonical SMILES: FC(F)(F)c1ccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)cc1

Standard InChI: InChI=1S/C27H17F3N4O2/c28-27(29,30)19-8-10-21(11-9-19)34-15-20(32-33-34)16-35-22-12-5-18(6-13-22)26-31-25-23-4-2-1-3-17(23)7-14-24(25)36-26/h1-15H,16H2

Standard InChI Key: PWKASHMPKPROHA-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA2430649
2-[4-[[1-[4-(Trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzo[e][1,3]benzoxazole

Associated Targets(Human)

HEK293 (82097 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 486.45	Molecular Weight (Monoisotopic): 486.1304	AlogP: 6.83	#Rotatable Bonds: 5
Polar Surface Area: 65.97	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 0.03	CX LogP: 6.57	CX LogD: 6.57
Aromatic Rings: 6	Heavy Atoms: 36	QED Weighted: 0.27	Np Likeness Score: -1.56

References

1. Madabhushi S, Chinthala N, Kanwal A, Kaur G, Banerjee SK. (2013) Synthesis and characterization of 2-(4-((1-alkyl or aryl-1H-1,2,3-triazol-4-yl)methoxy)phenyl)naphtho[1,2-d]oxazoles for protein tyrosine phosphatase 1B inhibitory activity, [10.1007/s00044-013-0784-0]

Source

Source(1):

Scientific Literature