ID: ALA5278453

Max Phase: Preclinical

Molecular Formula: C28H24N2Na2O10S4

Molecular Weight: 678.79

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C28H26N2O10S4.2Na/c1-19-3-13-25(14-4-19)41(31,32)29-23-11-9-21(27(17-23)43(35,36)37)7-8-22-10-12-24(18-28(22)44(38,39)40)30-42(33,34)26-15-5-20(2)6-16-26;;/h3-18,29-30H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b8-7+;;

Standard InChI Key:  PRPAASSVDIZIJI-MIIBGCIDSA-L

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: 678.79

Molecular Weight (Monoisotopic): 678.0470

AlogP: 4.57

#Rotatable Bonds: 10

Polar Surface Area: 201.08

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.75

CX Basic pKa:

CX LogP: 4.68

CX LogD: -0.26

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.62

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