| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266432
Max Phase: Preclinical
Molecular Formula: C25H25N5O4
Molecular Weight: 459.51
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccccn2)C1
Standard InChI: InChI=1S/C25H25N5O4/c1-34-22-8-3-2-6-18(22)27-25(33)28-20-9-10-21-17-12-16(14-30(21)24(20)32)13-29(15-17)23(31)19-7-4-5-11-26-19/h2-11,16-17H,12-15H2,1H3,(H2,27,28,33)/t16-,17+/m1/s1
Standard InChI Key: YBJDWTHVMWKXLP-SJORKVTESA-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: 459.51 | Molecular Weight (Monoisotopic): 459.1907 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 2.07 | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -1.45 |
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):