| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3182498
Max Phase: Preclinical
Molecular Formula: C20H24N2O6
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21
Standard InChI: InChI=1S/C20H24N2O6/c1-22-15-6-5-13(9-18(23)24)28-17(15)10-27-16-7-4-12(8-14(16)20(22)26)21-19(25)11-2-3-11/h4,7-8,11,13,15,17H,2-3,5-6,9-10H2,1H3,(H,21,25)(H,23,24)/t13-,15+,17-/m1/s1
Standard InChI Key: QDKBQDQQAVASEY-UKPHBRMFSA-N
Associated Targets(Human)
Caspase-6 1213 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: 388.42 | Molecular Weight (Monoisotopic): 388.1634 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.17 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 1.21 | CX LogD: -2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -0.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):