4'-Fluoro-2-(fluorosulfonyl)biphenyl-4-carboxylic acid

ID: ALA4524407

PubChem CID: 145946042

Max Phase: Preclinical

Molecular Formula: C13H8F2O4S

Molecular Weight: 298.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)F)c1

Standard InChI:  InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)

Standard InChI Key:  HNGNJNXHCQAHBJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2923  -15.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878  -14.9942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789  -15.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004  -13.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993  -14.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073  -14.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170  -14.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142  -13.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056  -13.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090  -15.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996  -16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990  -17.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072  -17.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173  -17.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144  -16.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027  -12.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092  -12.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937  -12.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081  -18.2629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839  -14.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 10  1  0
 16 17  1  0
 16 18  2  0
  9 16  1  0
 13 19  1  0
  5  2  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524407

   ---

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: 298.27

Molecular Weight (Monoisotopic): 298.0111

AlogP: 2.85

#Rotatable Bonds: 3

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.79

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.63

References

1. Mukherjee H, Su N, Belmonte MA, Hargreaves D, Patel J, Tentarelli S, Aquila B, Grimster NP..  (2019)  Discovery and optimization of covalent Bcl-xL antagonists.,  29  (23): [PMID:31606346] [10.1016/j.bmcl.2019.126682]

Source

Source(1):

• Scientific Literature