ID: ALA189919
Max Phase: Preclinical
Molecular Formula: C30H47N3O6
Molecular Weight: 545.72
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)c1cccc(O)c1C
Standard InChI: InChI=1S/C30H47N3O6/c1-9-39-27(35)14-13-22(15-18(2)3)31-29(37)24(16-19(4)5)33-30(38)25(17-20(6)7)32-28(36)23-11-10-12-26(34)21(23)8/h10-14,18-20,22,24-25,34H,9,15-17H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)/b14-13+/t22-,24+,25+/m1/s1
Standard InChI Key: XDPBUYIUROIKFZ-CACMQYGGSA-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: 545.72 | Molecular Weight (Monoisotopic): 545.3465 | AlogP: 4.03 | #Rotatable Bonds: 15 |
| Polar Surface Area: 133.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.28 | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: 0.17 |
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):