| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568958
Max Phase: Preclinical
Molecular Formula: C36H53N5O5S2
Molecular Weight: 699.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc(C(=O)N[C@@H](CC2CCC3CCCCC3C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
Standard InChI: InChI=1S/C36H53N5O5S2/c1-23(2)17-31(34(42)39-30(15-16-48(4,45)46)19-25-9-11-26(21-37)12-10-25)40-35(43)32(41-36(44)33-22-38-24(3)47-33)20-27-13-14-28-7-5-6-8-29(28)18-27/h9-12,15-16,22-23,27-32H,5-8,13-14,17-21,37H2,1-4H3,(H,39,42)(H,40,43)(H,41,44)/b16-15+/t27?,28?,29?,30-,31+,32+/m1/s1
Standard InChI Key: AHJNDDZOGGKNRY-BRSBMCIASA-N
Associated Targets(Human)
Proteasome subunit beta type-10 258 Activities
Proteasome Macropain subunit 1025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 699.98 | Molecular Weight (Monoisotopic): 699.3488 | AlogP: 4.82 | #Rotatable Bonds: 15 |
| Polar Surface Area: 160.35 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 9.29 | CX LogP: 3.52 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.21 | Np Likeness Score: 0.05 |
References
| 1. Xin BT, Huber EM, de Bruin G, Heinemeyer W, Maurits E, Espinal C, Du Y, Janssens M, Weyburne ES, Kisselev AF, Florea BI, Driessen C, van der Marel GA, Groll M, Overkleeft HS.. (2019) Structure-Based Design of Inhibitors Selective for Human Proteasome β2c or β2i Subunits., 62 (3): [PMID:30657666] [10.1021/acs.jmedchem.8b01884] |
Source
Source(1):