| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3184317
Max Phase: Preclinical
Molecular Formula: C20H28N2O5
Molecular Weight: 376.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@@H]1O2
Standard InChI: InChI=1S/C20H28N2O5/c1-21(2)13-3-4-17-15(9-13)16-10-14(26-18(12-23)20(16)27-17)11-19(24)22-5-7-25-8-6-22/h3-4,9,14,16,18,20,23H,5-8,10-12H2,1-2H3/t14-,16-,18-,20+/m0/s1
Standard InChI Key: DDTRWXBYMDYHEQ-PFSLXQJOSA-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: 376.45 | Molecular Weight (Monoisotopic): 376.1998 | AlogP: 1.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.49 | CX LogP: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: 0.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):