ID: ALA4106342
Max Phase: Preclinical
Molecular Formula: C36H42N4O6
Molecular Weight: 626.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C36H42N4O6/c1-23(2)19-30(33(42)37-20-24-11-4-3-5-12-24)38-34(43)31(21-41)39-35(44)32-17-10-18-40(32)36(45)46-22-29-27-15-8-6-13-25(27)26-14-7-9-16-28(26)29/h3-9,11-16,23,29-32,41H,10,17-22H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)/t30-,31-,32-/m0/s1
Standard InChI Key: GLIMUXDXBJGDBJ-CPCREDONSA-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: 626.75 | Molecular Weight (Monoisotopic): 626.3104 | AlogP: 3.72 | #Rotatable Bonds: 12 |
| Polar Surface Area: 137.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.24 | Np Likeness Score: -0.45 |
References
| 1. Marastoni M, Baldisserotto A, Canella A, Gavioli R, Risi CD, Pollini GP, Tomatis R.. (2004) Arecoline tripeptide inhibitors of proteasome., 47 (6): [PMID:14998343] [10.1021/jm0309102] |
Source
Source(1):