ID: ALA5287027

Max Phase: Preclinical

Molecular Formula: C28H20N2Na2O10S2

Molecular Weight: 610.62

Representations

Canonical SMILES:  O=C(Nc1ccc(/C=C/c2ccc(NC(=O)Oc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)Oc1ccccc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C28H22N2O10S2.2Na/c31-27(39-23-7-3-1-4-8-23)29-21-15-13-19(25(17-21)41(33,34)35)11-12-20-14-16-22(18-26(20)42(36,37)38)30-28(32)40-24-9-5-2-6-10-24;;/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:  VDEWJBLWKZNDQM-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: 610.62

Molecular Weight (Monoisotopic): 610.0716

AlogP: 5.57

#Rotatable Bonds: 8

Polar Surface Area: 185.40

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.73

CX Basic pKa:

CX LogP: 1.59

CX LogD: 0.95

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.46

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