ID: ALA4576082
Max Phase: Preclinical
Molecular Formula: C16H14N4O6
Molecular Weight: 358.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)COc1cccc(CNC(=O)Nc2nnc(-c3ccco3)o2)c1
Standard InChI: InChI=1S/C16H14N4O6/c21-13(22)9-25-11-4-1-3-10(7-11)8-17-15(23)18-16-20-19-14(26-16)12-5-2-6-24-12/h1-7H,8-9H2,(H,21,22)(H2,17,18,20,23)
Standard InChI Key: COAUEHYQQBGZLC-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: Unknown | 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: 358.31 | Molecular Weight (Monoisotopic): 358.0913 | AlogP: 2.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.72 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.49 | CX Basic pKa: | CX LogP: 0.90 | CX LogD: -2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -2.09 |
| 1. Tran KT, Pallesen JS, Solbak SMØ, Narayanan D, Baig A, Zang J, Aguayo-Orozco A, Carmona RMC, Garcia AD, Bach A.. (2019) A Comparative Assessment Study of Known Small-Molecule Keap1-Nrf2 Protein-Protein Interaction Inhibitors: Chemical Synthesis, Binding Properties, and Cellular Activity., 62 (17): [PMID:31411465] [10.1021/acs.jmedchem.9b00723] |
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