| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4537753
Max Phase: Preclinical
Molecular Formula: C25H23BrN4
Molecular Weight: 378.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
Standard InChI: InChI=1S/C25H22N4.BrH/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29;/h1-4,7-14H,5-6,15-16,18H2;1H
Standard InChI Key: ZPLDATDRGRLRNA-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
Associated Targets(non-human)
Peritoneal macrophage 1554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 378.48 | Molecular Weight (Monoisotopic): 378.1844 | AlogP: 5.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.63 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 5.36 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.06 |
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):