| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4796028
Max Phase: Preclinical
Molecular Formula: C34H37N5O7
Molecular Weight: 627.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@H](NC(=O)c2cnccn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
Standard InChI: InChI=1S/C34H37N5O7/c1-21(2)17-26(31(41)30-5-4-16-46-30)37-32(42)27(18-22-6-10-24(40)11-7-22)38-33(43)28(19-23-8-12-25(45-3)13-9-23)39-34(44)29-20-35-14-15-36-29/h4-16,20-21,26-28,40H,17-19H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)/t26-,27-,28-/m0/s1
Standard InChI Key: CQRCLEJSVKSIGI-KCHLEUMXSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 Activities
Proteasome component C5 935 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Proteasome Macropain subunit 1025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 627.70 | Molecular Weight (Monoisotopic): 627.2693 | AlogP: 3.27 | #Rotatable Bonds: 15 |
| Polar Surface Area: 172.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 0.30 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.14 | Np Likeness Score: -0.43 |
References
| 1. Sun Q,Zhou T,Xi D,Li X,Lü Z,Xu F,Wang C,Niu Y,Xu P. (2020) Design and synthesis of tripeptidyl furylketones as selective inhibitors against the β5 subunit of human 20S proteasome., 192 [PMID:32146375] [10.1016/j.ejmech.2020.112160] |
Source
Source(1):