| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2386118
Max Phase: Preclinical
Molecular Formula: C28H20N2O3
Molecular Weight: 432.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3cccnc3)c3ccccc32)c1
Standard InChI: InChI=1S/C28H20N2O3/c31-27-26(25(20-9-2-1-3-10-20)22-12-7-15-29-17-22)23-13-4-5-14-24(23)30(27)18-19-8-6-11-21(16-19)28(32)33/h1-17H,18H2,(H,32,33)/b26-25+
Standard InChI Key: IHLPWSQJQIQBPW-OCEACIFDSA-N
Associated Targets(Human)
AMPK alpha2/beta1/gamma1 210 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: 432.48 | Molecular Weight (Monoisotopic): 432.1474 | AlogP: 5.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.50 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 4.70 | CX LogP: 3.96 | CX LogD: 1.64 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.74 |
References
| 1. Yu LF, Li YY, Su MB, Zhang M, Zhang W, Zhang LN, Pang T, Zhang RT, Liu B, Li JY, Li J, Nan FJ.. (2013) Development of Novel Alkene Oxindole Derivatives As Orally Efficacious AMP-Activated Protein Kinase Activators., 4 (5): [PMID:24900695] [10.1021/ml400028q] |
Source
Source(1):