| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287112
Max Phase: Preclinical
Molecular Formula: C29H25ClN4O3
Molecular Weight: 513.00
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
Standard InChI: InChI=1S/C29H25ClN4O3/c30-23-7-9-24(10-8-23)31-29(37)32-25-11-12-26-22-13-18(16-34(26)28(25)36)15-33(17-22)27(35)21-6-5-19-3-1-2-4-20(19)14-21/h1-12,14,18,22H,13,15-17H2,(H2,31,32,37)/t18-,22+/m1/s1
Standard InChI Key: QPYKOKWFFLREBN-GCJKJVERSA-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: 513.00 | Molecular Weight (Monoisotopic): 512.1615 | AlogP: 5.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.08 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.39 |
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):