ID: ALA3632706
Chembl Id: CHEMBL3632706
PubChem CID: 122194683
Max Phase: Preclinical
Molecular Formula: C22H16F2N2O4S2
Molecular Weight: 474.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc12)c1ccc(F)cc1
Standard InChI: InChI=1S/C22H16F2N2O4S2/c23-15-5-9-17(10-6-15)31(27,28)25-21-13-14-22(20-4-2-1-3-19(20)21)26-32(29,30)18-11-7-16(24)8-12-18/h1-14,25-26H
Standard InChI Key: FMQJSWLAMMWGAY-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: 474.51 | Molecular Weight (Monoisotopic): 474.0520 | AlogP: 4.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.02 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.05 |
| 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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