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

ID: ALA4464321

PubChem CID: 155530396

Max Phase: Preclinical

Molecular Formula: C13H8F2O4S

Molecular Weight: 298.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1

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

Standard InChI Key:  NYUYMWSJEWWYFW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.9318   -5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -5.8194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0519   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4696   -4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4667   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7581   -3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7616   -5.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0521   -6.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0516   -7.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7597   -7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -7.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4670   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7552   -2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617   -2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7606   -8.2751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6367   -6.2300    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
 11  2  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4464321

   ---

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: 3.99

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.60

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