| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287364
Max Phase: Preclinical
Molecular Formula: C18H20O6
Molecular Weight: 332.35
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(O)c1OC)CCc1cc(O)c(OC)c(OC)c1-2
Standard InChI: InChI=1S/C18H20O6/c1-21-13-8-11-10(15(20)17(13)23-3)6-5-9-7-12(19)16(22-2)18(24-4)14(9)11/h7-8,19-20H,5-6H2,1-4H3
Standard InChI Key: AYEKJIZVIYXEEG-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 1/cyclin B 899 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: 332.35 | Molecular Weight (Monoisotopic): 332.1260 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: 1.56 |
References
| 1. Tóth B, Hohmann J, Vasas A.. (2018) Phenanthrenes: A Promising Group of Plant Secondary Metabolites., 81 (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619] |
Source
Source(1):