| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010859
Max Phase: Preclinical
Molecular Formula: C26H31BrN2O4
Molecular Weight: 515.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CBr)C(=O)N(Cc1ccccc1)[C@@H](CC(C)C)C(=O)NCC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C26H31BrN2O4/c1-19(2)14-23(25(31)28-16-24(30)33-18-22-12-8-5-9-13-22)29(26(32)20(3)15-27)17-21-10-6-4-7-11-21/h4-13,19,23H,3,14-18H2,1-2H3,(H,28,31)/t23-/m0/s1
Standard InChI Key: XCHVHFHEKCGLNH-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: 515.45 | Molecular Weight (Monoisotopic): 514.1467 | AlogP: 4.24 | #Rotatable Bonds: 12 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.42 |
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):