| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2153067
Max Phase: Preclinical
Molecular Formula: C21H18ClN3O3
Molecular Weight: 395.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2c(O)c3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)no1
Standard InChI: InChI=1S/C21H18ClN3O3/c1-11-8-18(24-28-11)19-20(26)15-9-14(16(22)10-17(15)23-21(19)27)12-4-6-13(7-5-12)25(2)3/h4-10H,1-3H3,(H2,23,26,27)
Standard InChI Key: QQMXLVUNZBLVIC-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase, AMPK 12273 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: 395.85 | Molecular Weight (Monoisotopic): 395.1037 | AlogP: 4.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.36 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.47 | CX Basic pKa: 4.48 | CX LogP: 3.46 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -0.90 |
References
| 1. Rosse G.. (2012) Novel Quinolinones as Activators of AMP Activated Protein Kinase: Patent Highlight., 3 (11): [PMID:24900402] [10.1021/ml300339s] |
Source
Source(1):