2-(4-((1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)-1H-1,2,3-triazol-4yl)methoxy)phenyl)naphtho[1,2-d]oxazole

ID: ALA2430646

PubChem CID: 73346273

Max Phase: Preclinical

Molecular Formula: C28H17F13N4O2

Molecular Weight: 688.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)nn1

Standard InChI:  InChI=1S/C28H17F13N4O2/c29-23(30,24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41)11-12-45-13-17(43-44-45)14-46-18-8-5-16(6-9-18)22-42-21-19-4-2-1-3-15(19)7-10-20(21)47-22/h1-10,13H,11-12,14H2

Standard InChI Key:  FRYXZTYHHTUHLZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2430646

   2-[4-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)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: 688.44

Molecular Weight (Monoisotopic): 688.1144

AlogP: 8.95

#Rotatable Bonds: 11

Polar Surface Area: 65.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.15

CX LogP: 8.76

CX LogD: 8.76

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -0.93

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