ID: ALA5288575
Chembl Id: CHEMBL5288575
Max Phase: Preclinical
Molecular Formula: C21H18N2
Molecular Weight: 298.39
Associated Items:
Canonical SMILES: Cc1cc(C)cc(Cc2ncc(-c3ccccc3)cc2C#N)c1
Standard InChI: InChI=1S/C21H18N2/c1-15-8-16(2)10-17(9-15)11-21-19(13-22)12-20(14-23-21)18-6-4-3-5-7-18/h3-10,12,14H,11H2,1-2H3
Standard InChI Key: URWIGUFUZOCONO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.39 | Molecular Weight (Monoisotopic): 298.1470 | AlogP: 4.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.96 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -0.86 |
| 1. Hou Z, Lockwood L, Zhang D, Occhiuto CJ, Mo L, Aldrich KE, Stoub HE, Gallo KA, Liby KT, Odom AL.. (2023) Exploring structural effects in a new class of NRF2 inhibitors., 14 (1.0): [PMID:36760735] [10.1039/d2md00211f] |
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