ID: ALA3632713
Chembl Id: CHEMBL3632713
PubChem CID: 122194689
Max Phase: Preclinical
Molecular Formula: C23H20N2O5S2
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C23H20N2O5S2/c1-30-17-11-13-19(14-12-17)32(28,29)25-23-16-15-22(20-9-5-6-10-21(20)23)24-31(26,27)18-7-3-2-4-8-18/h2-16,24-25H,1H3
Standard InChI Key: NOKKEBBBCWDPGT-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 |
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| Molecular Weight: 468.56 | Molecular Weight (Monoisotopic): 468.0814 | AlogP: 4.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.63 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.90 |
| 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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