ID: ALA188437
Max Phase: Preclinical
Molecular Formula: C24H40N4O6
Molecular Weight: 480.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1=CCCNC1)C(C)C
Standard InChI: InChI=1S/C24H40N4O6/c1-6-34-20(30)10-9-18(12-15(2)3)26-23(32)19(14-29)27-24(33)21(16(4)5)28-22(31)17-8-7-11-25-13-17/h8-10,15-16,18-19,21,25,29H,6-7,11-14H2,1-5H3,(H,26,32)(H,27,33)(H,28,31)/b10-9+/t18-,19+,21+/m1/s1
Standard InChI Key: BXLPVDLKQKJPLI-YOZGGUIQSA-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: 480.61 | Molecular Weight (Monoisotopic): 480.2948 | AlogP: 0.17 | #Rotatable Bonds: 13 |
| Polar Surface Area: 145.86 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 9.10 | CX LogP: 0.63 | CX LogD: -1.07 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.19 | Np Likeness Score: 0.53 |
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):