| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267503
Chembl Id: CHEMBL5267503
Max Phase: Preclinical
Molecular Formula: C26H23N5O3
Molecular Weight: 453.50
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3ccccc3)C2)c1
Standard InChI: InChI=1S/C26H23N5O3/c27-13-17-5-4-8-21(12-17)28-26(34)29-22-9-10-23-20-11-18(15-31(23)25(22)33)14-30(16-20)24(32)19-6-2-1-3-7-19/h1-10,12,18,20H,11,14-16H2,(H2,28,29,34)/t18-,20+/m1/s1
Standard InChI Key: OJDKDKZSNDPXMI-QUCCMNQESA-N
Alternative Forms
Associated Targets(Human)
PSMB5 Tclin 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 |
|---|
Calculated Properties
| Molecular Weight: 453.50 | Molecular Weight (Monoisotopic): 453.1801 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.04 | CX Basic pKa: ┄ | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -1.69 |
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):