| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2153065
Max Phase: Preclinical
Molecular Formula: C23H21ClN4O2
Molecular Weight: 420.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccn(-c2c(O)c3cc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]c2=O)n1
Standard InChI: InChI=1S/C23H21ClN4O2/c1-14-8-11-28(26-14)21-22(29)18-12-17(19(24)13-20(18)25-23(21)30)15-4-6-16(7-5-15)27-9-2-3-10-27/h4-8,11-13H,2-3,9-10H2,1H3,(H2,25,29,30)
Standard InChI Key: LKZULKVBUILXDS-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: 420.90 | Molecular Weight (Monoisotopic): 420.1353 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.15 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.35 | CX Basic pKa: 4.74 | CX LogP: 3.68 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.99 |
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):