ID: ALA5283877

Max Phase: Preclinical

Molecular Formula: C28H20N2Na2O8S2

Molecular Weight: 578.62

Representations

Canonical SMILES:  O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1ccccc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C28H22N2O8S2.2Na/c31-27(21-7-3-1-4-8-21)29-23-15-13-19(25(17-23)39(33,34)35)11-12-20-14-16-24(18-26(20)40(36,37)38)30-28(32)22-9-5-2-6-10-22;;/h1-18H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b12-11+;;

Standard InChI Key:  MIWQBRZSGKYKER-YHPRVSEPSA-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: 578.62

Molecular Weight (Monoisotopic): 578.0818

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 166.94

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -2.59

CX Basic pKa:

CX LogP: 0.85

CX LogD: 0.11

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.54

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