ID: ALA3632880
Chembl Id: CHEMBL3632880
PubChem CID: 122194808
Max Phase: Preclinical
Molecular Formula: C23H17F3N2O4S2
Molecular Weight: 506.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C23H17F3N2O4S2/c24-23(25,26)16-10-12-18(13-11-16)34(31,32)28-22-15-14-21(19-8-4-5-9-20(19)22)27-33(29,30)17-6-2-1-3-7-17/h1-15,27-28H
Standard InChI Key: SOZPKXNAMRQHOY-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: Small molecule | 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 |
|---|
| Molecular Weight: 506.53 | Molecular Weight (Monoisotopic): 506.0582 | AlogP: 5.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.56 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.12 |
| 1. Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW.. (2015) Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators., 103 [PMID:26363505] [10.1016/j.ejmech.2015.08.049] |
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