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

ID: ALA2430640

PubChem CID: 73352374

Max Phase: Preclinical

Molecular Formula: C27H17F3N4O2

Molecular Weight: 486.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)c1

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

Standard InChI Key:  MYKSHSOQSVIGCD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2430640

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

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

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: -1.66

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