| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4441196
Max Phase: Preclinical
Molecular Formula: C25H24BrN3O2
Molecular Weight: 397.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.COC(=O)c1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
Standard InChI: InChI=1S/C25H23N3O2.BrH/c1-30-24(29)21-8-3-2-7-20(21)19-13-11-18(12-14-19)17-28-23-10-5-4-9-22(23)27-16-6-15-26-25(27)28;/h2-5,7-14H,6,15-17H2,1H3;1H
Standard InChI Key: GLYHJSQBJAKSSA-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.48 | Molecular Weight (Monoisotopic): 397.1790 | AlogP: 4.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 4.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -0.76 |
References
| 1. Babkov DA, Zhukowskaya ON, Borisov AV, Babkova VA, Sokolova EV, Brigadirova AA, Litvinov RA, Kolodina AA, Morkovnik AS, Sochnev VS, Borodkin GS, Spasov AA.. (2019) Towards multi-target antidiabetic agents: Discovery of biphenyl-benzimidazole conjugates as AMPK activators., 29 (17): [PMID:31358465] [10.1016/j.bmcl.2019.07.035] |
Source
Source(1):