| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644881
Max Phase: Preclinical
Molecular Formula: C34H53NO3
Molecular Weight: 523.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NCCC[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)cc1
Standard InChI: InChI=1S/C34H53NO3/c1-22(9-8-20-35-23-10-12-24(38-7)13-11-23)25-18-19-32(4)28-16-14-26-27(15-17-29(36)31(26,2)3)34(28,6)30(37)21-33(25,32)5/h10-14,22,25,27-30,35-37H,8-9,15-21H2,1-7H3/t22-,25-,27-,28+,29+,30-,32+,33-,34+/m1/s1
Standard InChI Key: IPBUSBAJTAYAMZ-PNYMIMLSSA-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: 523.80 | Molecular Weight (Monoisotopic): 523.4025 | AlogP: 7.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.81 | CX LogP: 6.12 | CX LogD: 6.11 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: 2.15 |
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):