2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-2H-pyran-4-one

ID: ALA4570982

PubChem CID: 544572

Max Phase: Preclinical

Molecular Formula: C8H11F3O3

Molecular Weight: 212.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)COC(O)(C(F)(F)F)CC1=O

Standard InChI:  InChI=1S/C8H11F3O3/c1-6(2)4-14-7(13,3-5(6)12)8(9,10)11/h13H,3-4H2,1-2H3

Standard InChI Key:  MFAVICJVOGMJEP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.8748   -6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -6.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189   -6.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106   -6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054   -6.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162   -7.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875   -4.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4103   -7.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947   -8.3673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2172   -7.8629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289   -8.5194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -6.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  4  8  1  0
  6  9  2  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  4 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570982

   2-Hydroxy-5,5-dimethyl-2-(trifluoromethyl)tetrahydro-4H-pyran-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 212.17

Molecular Weight (Monoisotopic): 212.0660

AlogP: 1.25

#Rotatable Bonds: ┄

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.33

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 1.98

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: 0.90

References

1.  (2018)  HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies, 

Source

Source(1):

• Patent Bioactivity Data