ID: ALA4858288

Max Phase: Preclinical

Molecular Formula: C28H26N10O6S2

Molecular Weight: 662.71

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C28H26N10O6S2/c1-43-19-7-11-21(12-8-19)45(39,40)37(17-27-29-33-34-30-27)25-15-16-26(24-6-4-3-5-23(24)25)38(18-28-31-35-36-32-28)46(41,42)22-13-9-20(44-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,29,30,33,34)(H,31,32,35,36)

Standard InChI Key:  QUJAHTSGLDPGHW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 662.71

Molecular Weight (Monoisotopic): 662.1478

AlogP: 2.67

#Rotatable Bonds: 12

Polar Surface Area: 202.14

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.78

CX Basic pKa:

CX LogP: 2.18

CX LogD: -1.03

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: -1.02

References

1. Abed DA, Lee S, Wen X, Ali AR, Mangipudy V, Aleksunes LM, Hu L..  (2021)  Optimization of 1,4-bis(arylsulfonamido)naphthalene-N,N'-diacetic acids as inhibitors of Keap1-Nrf2 protein-protein interaction to suppress neuroinflammation.,  44  [PMID:34252790] [10.1016/j.bmc.2021.116300]

2. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY..  (2020)  Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors.,  202  [PMID:32668381] [10.1016/j.ejmech.2020.112532]

Source

Source(1):

• Scientific Literature