ID: ALA5204865

Max Phase: Preclinical

Molecular Formula: C11H9FN2O5S2

Molecular Weight: 332.33

Representations

Canonical SMILES:  O=c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)F)c2)c[nH]1

Standard InChI:  InChI=1S/C11H9FN2O5S2/c12-20(16,17)9-2-1-3-10(6-9)21(18,19)14-8-4-5-11(15)13-7-8/h1-7,14H,(H,13,15)

Standard InChI Key:  UJPBGTMNQXRWNH-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: 332.33

Molecular Weight (Monoisotopic): 331.9937

AlogP: 0.83

#Rotatable Bonds: 4

Polar Surface Area: 113.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.29

CX Basic pKa:

CX LogP: 0.07

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.07

References

1. Jia Y, Kim RQ, Kooij R, Ovaa H, Sapmaz A, Geurink PP..  (2022)  Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.,  65  (19.0): [PMID:36149939] [10.1021/acs.jmedchem.2c01113]

Source

Source(1):

• Scientific Literature