| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463924
Max Phase: Preclinical
Molecular Formula: C22H20BrN3
Molecular Weight: 325.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.c1ccc(-c2ccc(CN3C4=NCCN4c4ccccc43)cc2)cc1
Standard InChI: InChI=1S/C22H19N3.BrH/c1-2-6-18(7-3-1)19-12-10-17(11-13-19)16-25-21-9-5-4-8-20(21)24-15-14-23-22(24)25;/h1-13H,14-16H2;1H
Standard InChI Key: CCXISSSXGIDYIY-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: 325.42 | Molecular Weight (Monoisotopic): 325.1579 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.09 | CX LogP: 4.92 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.86 |
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):