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

ID: ALA2430642

PubChem CID: 73352375

Max Phase: Preclinical

Molecular Formula: C26H16ClFN4O2

Molecular Weight: 470.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)cc1Cl

Standard InChI:  InChI=1S/C26H16ClFN4O2/c27-22-13-19(8-11-23(22)28)32-14-18(30-31-32)15-33-20-9-5-17(6-10-20)26-29-25-21-4-2-1-3-16(21)7-12-24(25)34-26/h1-14H,15H2

Standard InChI Key:  ROBJXOLJEQGBHY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2430642

   2-[4-[[1-(3-Chloro-4-fluorophenyl)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: 470.89

Molecular Weight (Monoisotopic): 470.0946

AlogP: 6.60

#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: 6.43

CX LogD: 6.43

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.87

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