| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4536501
Max Phase: Preclinical
Molecular Formula: C24H24BrN3
Molecular Weight: 353.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.c1ccc(-c2ccc(CN3C4=NCCCCN4c4ccccc43)cc2)cc1
Standard InChI: InChI=1S/C24H23N3.BrH/c1-2-8-20(9-3-1)21-14-12-19(13-15-21)18-27-23-11-5-4-10-22(23)26-17-7-6-16-25-24(26)27;/h1-5,8-15H,6-7,16-18H2;1H
Standard InChI Key: KSFKNONMYWQJNE-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: 353.47 | Molecular Weight (Monoisotopic): 353.1892 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.84 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 5.50 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.78 |
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):