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ID: ALA5195422
Max Phase: Preclinical
Molecular Formula: C32H32N2O12S2
Molecular Weight: 700.74
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3cccc(OC)c3)c2)cc1
Standard InChI: InChI=1S/C32H32N2O12S2/c1-43-24-8-12-27(13-9-24)47(39,40)33(19-31(35)36)23-7-16-29(30(18-23)46-21-22-5-4-6-26(17-22)45-3)34(20-32(37)38)48(41,42)28-14-10-25(44-2)11-15-28/h4-18H,19-21H2,1-3H3,(H,35,36)(H,37,38)
Standard InChI Key: WBAMXRKWJLJJLR-UHFFFAOYSA-N
Associated Targets(Human)
Keap1/Nrf2 1722 Activities
Kelch-like ECH-associated protein 1 1736 Activities
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Serum albumin 2651 Activities
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Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 714 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 700.74 | Molecular Weight (Monoisotopic): 700.1397 | AlogP: 3.85 | #Rotatable Bonds: 16 |
| Polar Surface Area: 186.28 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.38 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: -3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.17 | Np Likeness Score: -0.89 |
References
| 1. Georgakopoulos N, Talapatra S, Dikovskaya D, Dayalan Naidu S, Higgins M, Gatliff J, Ayhan A, Nikoloudaki R, Schaap M, Valko K, Javid F, Dinkova-Kostova AT, Kozielski F, Wells G.. (2022) Phenyl Bis-Sulfonamide Keap1-Nrf2 Protein-Protein Interaction Inhibitors with an Alternative Binding Mode., 65 (10.0): [PMID:35549469] [10.1021/acs.jmedchem.2c00457] |
Source
Source(1):