ID: ALA5279889
Chembl Id: CHEMBL5279889
Max Phase: Preclinical
Molecular Formula: C20H16N2O
Molecular Weight: 300.36
Associated Items:
Canonical SMILES: Cc1cc(C)cc(Oc2ncc(-c3ccccc3)cc2C#N)c1
Standard InChI: InChI=1S/C20H16N2O/c1-14-8-15(2)10-19(9-14)23-20-17(12-21)11-18(13-22-20)16-6-4-3-5-7-16/h3-11,13H,1-2H3
Standard InChI Key: YXQFABMXEUBSHW-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: 300.36 | Molecular Weight (Monoisotopic): 300.1263 | AlogP: 5.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.13 |
| 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] |
Source(1):
