2-(4-fluorophenyl)-4H-thiochromen-4-one 1,1-dioxide

ID: ALA5199525

PubChem CID: 168291466

Max Phase: Preclinical

Molecular Formula: C15H9FO3S

Molecular Weight: 288.30

Names and Identifiers

Canonical SMILES:  O=C1C=C(c2ccc(F)cc2)S(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C15H9FO3S/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)20(15,18)19/h1-9H

Standard InChI Key:  VBTQIGUSJWCWRT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.7147    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -1.8562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  2  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  2  0
  5 13  2  0
 14  4  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 14 19  1  0
 19 18  2  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5199525

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 288.30

Molecular Weight (Monoisotopic): 288.0256

AlogP: 2.84

#Rotatable Bonds: 1

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.66

References

1. Gupta O, Pradhan T, Bhatia R, Monga V..  (2021)  Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships.,  223  [PMID:34171661] [10.1016/j.ejmech.2021.113606]

Source

Source(1):

• Scientific Literature