| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587164
Max Phase: Preclinical
Molecular Formula: C26H27BrN2O2
Molecular Weight: 398.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.O=C(O)c1ccccc1-c1ccc(CN2c3ccccc3N3CCCCCC32)cc1
Standard InChI: InChI=1S/C26H26N2O2.BrH/c29-26(30)22-9-4-3-8-21(22)20-15-13-19(14-16-20)18-28-24-11-6-5-10-23(24)27-17-7-1-2-12-25(27)28;/h3-6,8-11,13-16,25H,1-2,7,12,17-18H2,(H,29,30);1H
Standard InChI Key: DISPOHSROCFIJD-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: 398.51 | Molecular Weight (Monoisotopic): 398.1994 | AlogP: 5.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.78 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.34 |
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):