| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567200
Max Phase: Preclinical
Molecular Formula: C27H29BrN2O2
Molecular Weight: 412.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.COC(=O)c1ccccc1-c1ccc(CN2c3ccccc3N3CCCCCC32)cc1
Standard InChI: InChI=1S/C27H28N2O2.BrH/c1-31-27(30)23-10-5-4-9-22(23)21-16-14-20(15-17-21)19-29-25-12-7-6-11-24(25)28-18-8-2-3-13-26(28)29;/h4-7,9-12,14-17,26H,2-3,8,13,18-19H2,1H3;1H
Standard InChI Key: KVASMGYQWGJFMP-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: 412.53 | Molecular Weight (Monoisotopic): 412.2151 | AlogP: 5.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.79 | CX LogD: 6.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.36 |
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):