ID: ALA188385
Max Phase: Preclinical
Molecular Formula: C29H48N4O8
Molecular Weight: 580.72
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=CCCN(C(=O)OC(C)(C)C)C1)C(C)C
Standard InChI: InChI=1S/C29H48N4O8/c1-9-40-23(35)13-12-21(15-18(2)3)30-26(37)22(17-34)31-27(38)24(19(4)5)32-25(36)20-11-10-14-33(16-20)28(39)41-29(6,7)8/h11-13,18-19,21-22,24,34H,9-10,14-17H2,1-8H3,(H,30,37)(H,31,38)(H,32,36)/b13-12+/t21-,22+,24+/m1/s1
Standard InChI Key: QFIXLBSPQNOOOX-CBKNEQETSA-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: 580.72 | Molecular Weight (Monoisotopic): 580.3472 | AlogP: 1.82 | #Rotatable Bonds: 13 |
| Polar Surface Area: 163.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: 0.11 |
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):