3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-ol

ID: ALA3910462

PubChem CID: 134131790

Max Phase: Preclinical

Molecular Formula: C13H8F6O2

Molecular Weight: 310.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc2ccccc2cc1C(O)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C13H8F6O2/c14-12(15,16)11(21,13(17,18)19)9-5-7-3-1-2-4-8(7)6-10(9)20/h1-6,20-21H

Standard InChI Key:  RFZOXGFWJVFFKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.4395   -9.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6099   -9.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0267  -10.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910  -10.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959  -11.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8962  -10.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -9.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071   -9.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4037  -11.3538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202  -11.5122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8172  -11.0277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954   -9.9796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698  -10.5549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873   -9.3094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   -9.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928  -11.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919  -11.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916  -11.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868  -12.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882  -12.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899  -12.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4 17  2  0
 16  5  2  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  6  2  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  7 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3910462

   ---

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: 310.19

Molecular Weight (Monoisotopic): 310.0428

AlogP: 3.86

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.19

CX Basic pKa: ┄

CX LogP: 3.79

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: 0.11

References

1. Li Y, Xia G, Guo Q, Wu L, Chen S, Yang Z, Wang W, Zhang ZY, Zhou X, Jiang ZX..  (2016)  Design, synthesis and evaluation of novel ¹⁹F magnetic resonance sensitive protein tyrosine phosphatase inhibitors.,  7  (8): [PMID:27529021] [10.1039/C6MD00277C]

Source

Source(1):

• Scientific Literature