2-hydroxy-2-(trifluoromethyl)-2,3-dihydro-4H-chroman-4-one oxime

ID: ALA4577482

PubChem CID: 5929038

Max Phase: Preclinical

Molecular Formula: C10H8F3NO3

Molecular Weight: 247.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O/N=C1/CC(O)(C(F)(F)F)Oc2ccccc21

Standard InChI:  InChI=1S/C10H8F3NO3/c11-10(12,13)9(15)5-7(14-16)6-3-1-2-4-8(6)17-9/h1-4,15-16H,5H2/b14-7-

Standard InChI Key:  UUGOBBSNVJGXCI-AUWJEWJLSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   10.9278   -8.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195   -7.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087   -6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   -7.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -7.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1006   -8.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   -8.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143   -8.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251   -8.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964   -6.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -8.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7036   -9.6096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0261   -9.1052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4378   -9.7617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7307   -8.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826   -5.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  1 10  1  0
  3 11  2  0
  1 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 11 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4577482

   2-hydroxy-2-(trifluoromethyl)-2,3-dihydro-4H-chromen-4-one oxime

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: 247.17

Molecular Weight (Monoisotopic): 247.0456

AlogP: 1.90

#Rotatable Bonds: ┄

Polar Surface Area: 62.05

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: -0.19

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 0.20

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