ID: ALA5284017

Max Phase: Preclinical

Molecular Formula: C20H20N2Na2O8S2

Molecular Weight: 482.54

Representations

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

Standard InChI:  InChI=1S/C20H22N2O8S2.2Na/c1-3-19(23)21-15-9-7-13(17(11-15)31(25,26)27)5-6-14-8-10-16(22-20(24)4-2)12-18(14)32(28,29)30;;/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b6-5+;;

Standard InChI Key:  RPIPZOBMFMVWQW-TXOOBNKBSA-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: 482.54

Molecular Weight (Monoisotopic): 482.0818

AlogP: 3.05

#Rotatable Bonds: 8

Polar Surface Area: 166.94

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.58

CX Basic pKa:

CX LogP: -1.42

CX LogD: -2.20

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.33

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