| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277601
Max Phase: Preclinical
Molecular Formula: C21H21N5O3
Molecular Weight: 391.43
Associated Items:
Representations
Canonical SMILES: CC(=O)N1C[C@H]2C[C@@H](C1)c1ccc(NC(=O)Nc3cccc(C#N)c3)c(=O)n1C2
Standard InChI: InChI=1S/C21H21N5O3/c1-13(27)25-10-15-7-16(12-25)19-6-5-18(20(28)26(19)11-15)24-21(29)23-17-4-2-3-14(8-17)9-22/h2-6,8,15-16H,7,10-12H2,1H3,(H2,23,24,29)/t15-,16+/m1/s1
Standard InChI Key: RTYYWGHSWYPTKR-CVEARBPZSA-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: 391.43 | Molecular Weight (Monoisotopic): 391.1644 | AlogP: 2.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.04 | CX Basic pKa: | CX LogP: 0.03 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.82 | Np Likeness Score: -1.68 |
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):