| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2153066
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O2S
Molecular Weight: 451.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2c(O)c3cc(-c4ccc(N5CCCCC5)cc4)c(Cl)cc3[nH]c2=O)cs1
Standard InChI: InChI=1S/C24H22ClN3O2S/c1-14-26-21(13-31-14)22-23(29)18-11-17(19(25)12-20(18)27-24(22)30)15-5-7-16(8-6-15)28-9-3-2-4-10-28/h5-8,11-13H,2-4,9-10H2,1H3,(H2,27,29,30)
Standard InChI Key: BLPHZXUKDUCIOO-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: 451.98 | Molecular Weight (Monoisotopic): 451.1121 | AlogP: 5.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.82 | CX Basic pKa: 4.93 | CX LogP: 4.35 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.95 |
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):