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

ID: ALA2430644

PubChem CID: 73353839

Max Phase: Preclinical

Molecular Formula: C24H22N4O2

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1cc(COc2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)nn1

Standard InChI:  InChI=1S/C24H22N4O2/c1-2-3-14-28-15-19(26-27-28)16-29-20-11-8-18(9-12-20)24-25-23-21-7-5-4-6-17(21)10-13-22(23)30-24/h4-13,15H,2-3,14,16H2,1H3

Standard InChI Key:  RPSUPJVTBRSEFE-UHFFFAOYSA-N

Molfile:  

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   12.7680   -9.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   -8.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1794   -6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2430644

   2-[4-[(1-Butyltriazol-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: 398.47

Molecular Weight (Monoisotopic): 398.1743

AlogP: 5.62

#Rotatable Bonds: 7

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: 0.15

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.42

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