ID: ALA3617835
Chembl Id: CHEMBL3617835
PubChem CID: 122190590
Max Phase: Preclinical
Molecular Formula: C14H9BrN4O2
Molecular Weight: 345.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(-c2cn(-c3cccc(Br)c3)nn2)c1
Standard InChI: InChI=1S/C14H9BrN4O2/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: KNAHKBGHMRLVPO-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: 345.16 | Molecular Weight (Monoisotopic): 343.9909 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -2.30 |
| 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] |
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