ID: ALA5278397

Max Phase: Preclinical

Molecular Formula: C26H22N2O4S2

Molecular Weight: 490.61

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C26H22N2O4S2/c29-33(30,25-7-3-1-4-8-25)27-23-17-13-21(14-18-23)11-12-22-15-19-24(20-16-22)28-34(31,32)26-9-5-2-6-10-26/h1-20,27-28H/b12-11+

Standard InChI Key:  HQOFBYWKVVCCMS-VAWYXSNFSA-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: 490.61

Molecular Weight (Monoisotopic): 490.1021

AlogP: 5.46

#Rotatable Bonds: 8

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.59

CX Basic pKa:

CX LogP: 5.29

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.67

References

1. Demeyer A, Fonteneau L, Liennard M, Foyer C, Weigel P, Laurent AD, Lebreton J, Fleury F, Mathé-Allainmat M..  (2023)  Synthesis and biological evaluation of DIDS analogues as efficient inhibitors of RAD51 involved in homologous recombination.,  87  [PMID:36990245] [10.1016/j.bmcl.2023.129261]

Source

Source(1):

• Scientific Literature