| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2153068
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O2S
Molecular Weight: 425.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2c(O)c3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)c(C)s1
Standard InChI: InChI=1S/C22H20ClN3O2S/c1-11-20(24-12(2)29-11)19-21(27)16-9-15(17(23)10-18(16)25-22(19)28)13-5-7-14(8-6-13)26(3)4/h5-10H,1-4H3,(H2,25,27,28)
Standard InChI Key: DVENMDYPSFIIAZ-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: 425.94 | Molecular Weight (Monoisotopic): 425.0965 | AlogP: 5.36 | #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: 5.77 | CX Basic pKa: 4.56 | CX LogP: 4.43 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.84 |
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):