| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639939
Max Phase: Preclinical
Molecular Formula: C34H52ClNO2
Molecular Weight: 542.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCNCc1ccc(Cl)cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
Standard InChI: InChI=1S/C34H52ClNO2/c1-22(8-7-19-36-21-23-9-11-24(35)12-10-23)25-17-18-32(4)28-15-13-26-27(14-16-29(37)31(26,2)3)34(28,6)30(38)20-33(25,32)5/h9-13,22,25,27-30,36-38H,7-8,14-21H2,1-6H3/t22-,25-,27-,28+,29+,30-,32+,33-,34+/m1/s1
Standard InChI Key: XHHSMRJZFZDRFI-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: 542.25 | Molecular Weight (Monoisotopic): 541.3687 | AlogP: 7.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.50 | CX LogP: 6.97 | CX LogD: 4.90 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: 2.07 |
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):