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ID: ALA3617836
Max Phase: Preclinical
Molecular Formula: C14H9IN4O2
Molecular Weight: 392.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(-c2cn(-c3cccc(I)c3)nn2)c1
Standard InChI: InChI=1S/C14H9IN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
Standard InChI Key: LSVWEYNSNZJEGB-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
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Associated Targets(non-human)
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (714 Activities)
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Keap1 Kelch-like ECH-associated protein 1 (45 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 392.16 | Molecular Weight (Monoisotopic): 391.9770 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: -2.45 |
References
| 1. Bertrand HC, Schaap M, Baird L, Georgakopoulos ND, Fowkes A, Thiollier C, Kachi H, Dinkova-Kostova AT, Wells G.. (2015) Design, Synthesis, and Evaluation of Triazole Derivatives That Induce Nrf2 Dependent Gene Products and Inhibit the Keap1-Nrf2 Protein-Protein Interaction., 58 (18): [PMID:26348784] [10.1021/acs.jmedchem.5b00602] |
| 2. 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] |
Source
Source(1):