4'-Fluoro-3'-(fluorosulfonyl)biphenyl-4-carboxylic acid

ID: ALA4437855

PubChem CID: 155513044

Max Phase: Preclinical

Molecular Formula: C13H8F2O4S

Molecular Weight: 298.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(F)c(S(=O)(=O)F)c2)cc1

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

Standard InChI Key:  HUMWOYAWXJJMIV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.6830  -18.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2785  -17.3509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695  -18.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9911  -13.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900  -14.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6980  -14.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077  -14.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4048  -13.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6962  -13.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6997  -15.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9902  -16.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9897  -16.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6978  -17.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080  -16.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4050  -16.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6933  -12.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3998  -12.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844  -12.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6987  -18.1721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743  -16.9443    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
 12  2  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4437855

   ---

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: 4.07

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: -0.04

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.71

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