| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010863
Max Phase: Preclinical
Molecular Formula: C14H23BrN2O4
Molecular Weight: 363.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CBr)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
Standard InChI: InChI=1S/C14H23BrN2O4/c1-5-21-12(18)8-16-14(20)11(6-9(2)3)17-13(19)10(4)7-15/h9,11H,4-8H2,1-3H3,(H,16,20)(H,17,19)/t11-/m0/s1
Standard InChI Key: GXHXWYAXHCIGLV-NSHDSACASA-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: 363.25 | Molecular Weight (Monoisotopic): 362.0841 | AlogP: 1.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.37 | Np Likeness Score: -0.19 |
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):