| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639889
Max Phase: Preclinical
Molecular Formula: C33H59N3O2
Molecular Weight: 529.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCNCCN1CCNCC1)[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/C33H59N3O2/c1-23(8-7-15-34-16-19-36-20-17-35-18-21-36)24-13-14-31(4)27-11-9-25-26(10-12-28(37)30(25,2)3)33(27,6)29(38)22-32(24,31)5/h9,23-24,26-29,34-35,37-38H,7-8,10-22H2,1-6H3/t23-,24-,26-,27+,28+,29-,31+,32-,33+/m1/s1
Standard InChI Key: ICMYMFSWZXUDFV-GVOOPAHWSA-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: 529.85 | Molecular Weight (Monoisotopic): 529.4607 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.76 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: 4.12 | CX LogD: -0.33 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: 2.06 |
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):