| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282813
Max Phase: Preclinical
Molecular Formula: C50H48O10
Molecular Weight: 808.92
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c3c1CCC(c1ccccc1)O3)C1C3C(c4ccc(O)c(C)c4OC)C(C(O)(OC)c4ccccc4)C14C(C=CC(=O)C4OC)OC3(c1ccccc1)O2
Standard InChI: InChI=1S/C50H48O10/c1-28-34(51)23-21-33(44(28)55-3)40-43-42-41-38(27-37(54-2)32-22-25-36(58-45(32)41)29-15-9-6-10-16-29)59-50(43,31-19-13-8-14-20-31)60-39-26-24-35(52)47(56-4)48(39,42)46(40)49(53,57-5)30-17-11-7-12-18-30/h6-21,23-24,26-27,36,39-40,42-43,46-47,51,53H,22,25H2,1-5H3
Standard InChI Key: GXFGIHDYQVAVDS-UHFFFAOYSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 808.92 | Molecular Weight (Monoisotopic): 808.3247 | AlogP: 8.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: 9.18 | CX LogD: 9.18 |
| Aromatic Rings: 5 | Heavy Atoms: 60 | QED Weighted: 0.14 | Np Likeness Score: 1.39 |
References
| 1. Chen C, He L.. (2020) Advances in research of spirodienone and its derivatives: Biological activities and synthesis methods., 203 [PMID:32698113] [10.1016/j.ejmech.2020.112577] |
Source
Source(1):