| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010867
Max Phase: Preclinical
Molecular Formula: C21H26Cl2N2O6
Molecular Weight: 473.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
Standard InChI: InChI=1S/C21H26Cl2N2O6/c1-5-30-17(26)10-24-20(28)16(9-12(2)3)25-19(27)13(4)11-31-21(29)18-14(22)7-6-8-15(18)23/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
Standard InChI Key: ZQEFBSNKAVWNJR-INIZCTEOSA-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: 473.35 | Molecular Weight (Monoisotopic): 472.1168 | AlogP: 2.92 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -0.57 |
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):