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

ID: ALA2430639

PubChem CID: 73353837

Max Phase: Preclinical

Molecular Formula: C27H20N4O3

Molecular Weight: 448.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C27H20N4O3/c1-32-22-13-9-21(10-14-22)31-16-20(29-30-31)17-33-23-11-6-19(7-12-23)27-28-26-24-5-3-2-4-18(24)8-15-25(26)34-27/h2-16H,17H2,1H3

Standard InChI Key:  VANZBWORAVXINX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2430639

   2-[4-[[1-(4-Methoxyphenyl)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: 448.48

Molecular Weight (Monoisotopic): 448.1535

AlogP: 5.82

#Rotatable Bonds: 6

Polar Surface Area: 75.20

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.03

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.36

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