| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287676
Max Phase: Preclinical
Molecular Formula: C29H28BrClN2O
Molecular Weight: 456.01
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3cc[n+](CCCc4ccccc4)c(C)c3n(Cc3cccc(Cl)c3)c2c1.[Br-]
Standard InChI: InChI=1S/C29H28ClN2O.BrH/c1-21-29-27(15-17-31(21)16-7-11-22-8-4-3-5-9-22)26-14-13-25(33-2)19-28(26)32(29)20-23-10-6-12-24(30)18-23;/h3-6,8-10,12-15,17-19H,7,11,16,20H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: QORQXIOXXLTUNV-UHFFFAOYSA-M
Associated Targets(Human)
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 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: 456.01 | Molecular Weight (Monoisotopic): 455.1885 | AlogP: 6.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 18.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -0.40 |
References
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):