| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010862
Max Phase: Preclinical
Molecular Formula: C26H32N2O4
Molecular Weight: 436.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)NCC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C26H32N2O4/c1-19(2)15-23(28(26(31)20(3)4)17-21-11-7-5-8-12-21)25(30)27-16-24(29)32-18-22-13-9-6-10-14-22/h5-14,19,23H,3,15-18H2,1-2,4H3,(H,27,30)/t23-/m0/s1
Standard InChI Key: VZOBEYKPVASGRS-QHCPKHFHSA-N
Associated Targets(non-human)
EMT6 738 Activities
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: 436.55 | Molecular Weight (Monoisotopic): 436.2362 | AlogP: 3.87 | #Rotatable Bonds: 11 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -0.54 |
References
| 1. Kłossowski S, Muchowicz A, Firczuk M, Swiech M, Redzej A, Golab J, Ostaszewski R.. (2012) Studies toward novel peptidomimetic inhibitors of thioredoxin-thioredoxin reductase system., 55 (1): [PMID:22128876] [10.1021/jm201359d] |
Source
Source(1):