ID: ALA5180035
Chembl Id: CHEMBL5180035
PubChem CID: 168273321
Max Phase: Preclinical
Molecular Formula: C35H40N6O8S3
Molecular Weight: 768.94
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCCN4CCSCC4)cc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C35H40N6O8S3/c1-49-26-10-14-28(15-11-26)52(47,48)41(24-34(37)43)32-17-16-31(29-5-2-3-6-30(29)32)40(23-33(36)42)51(45,46)27-12-8-25(9-13-27)38-35(44)7-4-18-39-19-21-50-22-20-39/h2-3,5-6,8-17H,4,7,18-24H2,1H3,(H2,36,42)(H2,37,43)(H,38,44)
Standard InChI Key: QOKDVDDVGCPPEN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 768.94 | Molecular Weight (Monoisotopic): 768.2070 | AlogP: 2.98 | #Rotatable Bonds: 16 |
| Polar Surface Area: 202.51 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 8.46 | CX LogP: 1.59 | CX LogD: 0.49 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.15 | Np Likeness Score: -1.27 |
| 1. Liu G, Hou R, Xu L, Zhang X, Yan J, Xing C, Xu K, Zhuang C.. (2022) Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides., 65 (12.0): [PMID:35687391] [10.1021/acs.jmedchem.2c00170] |
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