ID: ALA426081
Max Phase: Preclinical
Molecular Formula: C28H48N4O5
Molecular Weight: 520.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCNC1
Standard InChI: InChI=1S/C28H48N4O5/c1-8-37-25(33)12-11-22(14-18(2)3)30-27(35)23(15-19(4)5)32-28(36)24(16-20(6)7)31-26(34)21-10-9-13-29-17-21/h10-12,18-20,22-24,29H,8-9,13-17H2,1-7H3,(H,30,35)(H,31,34)(H,32,36)/b12-11+/t22-,23+,24+/m1/s1
Standard InChI Key: TZDUGNSHEUDISW-PSKLOVCDSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 520.72 | Molecular Weight (Monoisotopic): 520.3625 | AlogP: 2.62 | #Rotatable Bonds: 15 |
| Polar Surface Area: 125.63 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.62 | CX Basic pKa: 9.10 | CX LogP: 3.30 | CX LogD: 1.60 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: 0.41 |
References
| 1. Marastoni M, Baldisserotto A, Cellini S, Gavioli R, Tomatis R.. (2005) Peptidyl vinyl ester derivatives: new class of selective inhibitors of proteasome trypsin-like activity., 48 (15): [PMID:16033282] [10.1021/jm040905d] |
Source
Source(1):