ID: ALA189348
Max Phase: Preclinical
Molecular Formula: C33H56N4O7
Molecular Weight: 620.83
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=CCCN(C(=O)OC(C)(C)C)C1
Standard InChI: InChI=1S/C33H56N4O7/c1-11-43-28(38)15-14-25(17-21(2)3)34-30(40)26(18-22(4)5)36-31(41)27(19-23(6)7)35-29(39)24-13-12-16-37(20-24)32(42)44-33(8,9)10/h13-15,21-23,25-27H,11-12,16-20H2,1-10H3,(H,34,40)(H,35,39)(H,36,41)/b15-14+/t25-,26+,27+/m1/s1
Standard InChI Key: YDZKOPSFWWXPEF-CSPHBEJISA-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: 620.83 | Molecular Weight (Monoisotopic): 620.4149 | AlogP: 4.27 | #Rotatable Bonds: 15 |
| Polar Surface Area: 143.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.43 | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: 0.04 |
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):