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

ID: ALA2430638

PubChem CID: 73350888

Max Phase: Preclinical

Molecular Formula: C26H18N4O2

Molecular Weight: 418.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H18N4O2/c1-2-7-21(8-3-1)30-16-20(28-29-30)17-31-22-13-10-19(11-14-22)26-27-25-23-9-5-4-6-18(23)12-15-24(25)32-26/h1-16H,17H2

Standard InChI Key:  BLJDQJWGMYLFMQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2430638

   2-[4-[(1-Phenyltriazol-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: 418.46

Molecular Weight (Monoisotopic): 418.1430

AlogP: 5.81

#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: 5.69

CX LogD: 5.69

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.45

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