| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567486
Max Phase: Preclinical
Molecular Formula: C27H24ClNO4
Molecular Weight: 461.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCC2C(C1)c1cc(OCc3ccccc3)ccc1N2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H24ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19,22,24H,8,12,14,16H2,(H,31,32)
Standard InChI Key: ZVRMJSANROBCBS-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: 461.95 | Molecular Weight (Monoisotopic): 461.1394 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.73 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.45 |
References
| 1. Wang JT, Peng JG, Zhang JQ, Wang ZX, Zhang Y, Zhou XR, Miao J, Tang L.. (2019) Novel berberine-based derivatives with potent hypoglycemic activity., 29 (23): [PMID:31629632] [10.1016/j.bmcl.2019.126709] |
Source
Source(1):