| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648563
Max Phase: Preclinical
Molecular Formula: C36H57NO4
Molecular Weight: 567.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNCCC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)[C@H](O)C[C@]23C)cc1OC
Standard InChI: InChI=1S/C36H57NO4/c1-23(10-9-19-37-22-24-11-14-28(40-7)29(20-24)41-8)25-17-18-34(4)30-15-12-26-27(13-16-31(38)33(26,2)3)36(30,6)32(39)21-35(25,34)5/h11-12,14,20,23,25,27,30-32,37-39H,9-10,13,15-19,21-22H2,1-8H3/t23-,25-,27-,30+,31+,32-,34+,35-,36+/m1/s1
Standard InChI Key: HZLHPUONNFSGKZ-NREHWEFGSA-N
Associated Targets(Human)
AMPK alpha2/beta1/gamma1 210 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: 567.86 | Molecular Weight (Monoisotopic): 567.4288 | AlogP: 7.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 70.95 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 6.05 | CX LogD: 4.07 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: 2.09 |
References
| 1. Wang J, Liu J, Xie Z, Li J, Li J, Hu L.. (2020) Design, synthesis and biological evaluation of mogrol derivatives as a novel class of AMPKα2β1γ1 activators., 30 (2): [PMID:31744674] [10.1016/j.bmcl.2019.126790] |
Source
Source(1):