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

ID: ALA2430641

PubChem CID: 73353838

Max Phase: Preclinical

Molecular Formula: C26H17ClN4O2

Molecular Weight: 452.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(-n2cc(COc3ccc(-c4nc5c(ccc6ccccc65)o4)cc3)nn2)c1

Standard InChI:  InChI=1S/C26H17ClN4O2/c27-19-5-3-6-21(14-19)31-15-20(29-30-31)16-32-22-11-8-18(9-12-22)26-28-25-23-7-2-1-4-17(23)10-13-24(25)33-26/h1-15H,16H2

Standard InChI Key:  RCPGEKSDHHLNOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   20.0712   -6.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2091   -5.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0670   -3.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6688   -2.2863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 29 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2430641

   2-[4-[[1-(3-Chlorophenyl)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: 452.90

Molecular Weight (Monoisotopic): 452.1040

AlogP: 6.46

#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: 6.29

CX LogD: 6.29

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.68

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