| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291286
Max Phase: Preclinical
Molecular Formula: C25H22N6O3
Molecular Weight: 454.49
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3cccnc3)C2)c1
Standard InChI: InChI=1S/C25H22N6O3/c26-11-16-3-1-5-20(10-16)28-25(34)29-21-6-7-22-19-9-17(14-31(22)24(21)33)13-30(15-19)23(32)18-4-2-8-27-12-18/h1-8,10,12,17,19H,9,13-15H2,(H2,28,29,34)/t17-,19+/m1/s1
Standard InChI Key: YRCRHXHYIOLHJE-MJGOQNOKSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 454.49 | Molecular Weight (Monoisotopic): 454.1753 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 3.61 | CX LogP: 0.67 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -1.85 |
References
| 1. Allardyce D, Adu Mantey P, Szalecka M, Nkwo R, Loizidou EZ.. (2023) Identification of a new class of proteasome inhibitors based on a naphthyl-azotricyclic-urea-phenyl scaffold., 14 (3): [PMID:36970145] [10.1039/d2md00404f] |
Source
Source(1):