ID: ALA5274237

Max Phase: Preclinical

Molecular Formula: C6H4F2O5S2

Molecular Weight: 258.22

Representations

Canonical SMILES:  O=S(=O)(F)Oc1ccccc1S(=O)(=O)F

Standard InChI:  InChI=1S/C6H4F2O5S2/c7-14(9,10)6-4-2-1-3-5(6)13-15(8,11)12/h1-4H

Standard InChI Key:  XQLQTQKACLQHOQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 258.22

Molecular Weight (Monoisotopic): 257.9468

AlogP: 0.94

#Rotatable Bonds: 3

Polar Surface Area: 77.51

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -0.41

References

1. Kim HR, Tagirasa R, Yoo E..  (2021)  Covalent Small Molecule Immunomodulators Targeting the Protease Active Site.,  64  (9.0): [PMID:33904753] [10.1021/acs.jmedchem.1c00172]

Source

Source(1):

• Scientific Literature