| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4553821
Max Phase: Preclinical
Molecular Formula: C17H16BrN3O2
Molecular Weight: 293.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.O=C(O)c1ccc(CN2C3=NCCN3c3ccccc32)cc1
Standard InChI: InChI=1S/C17H15N3O2.BrH/c21-16(22)13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)19-10-9-18-17(19)20;/h1-8H,9-11H2,(H,21,22);1H
Standard InChI Key: GQKMODJVFQCXTG-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: 293.33 | Molecular Weight (Monoisotopic): 293.1164 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.14 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 8.24 | CX LogP: 1.29 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -0.88 |
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):