| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2010861
Max Phase: Preclinical
Molecular Formula: C23H33BrN2O6
Molecular Weight: 513.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(CBr)C(=O)N(Cc1ccc(OC)cc1OC)[C@@H](CC(C)C)C(=O)NCC(=O)OCC
Standard InChI: InChI=1S/C23H33BrN2O6/c1-7-32-21(27)13-25-22(28)19(10-15(2)3)26(23(29)16(4)12-24)14-17-8-9-18(30-5)11-20(17)31-6/h8-9,11,15,19H,4,7,10,12-14H2,1-3,5-6H3,(H,25,28)/t19-/m0/s1
Standard InChI Key: XCXZLPSGEDZZND-IBGZPJMESA-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: 513.43 | Molecular Weight (Monoisotopic): 512.1522 | AlogP: 3.08 | #Rotatable Bonds: 13 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.15 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.38 |
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):