| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638899
Max Phase: Preclinical
Molecular Formula: C35H55NO2
Molecular Weight: 521.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](NCCC[C@@H](C)[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)c1ccccc1
Standard InChI: InChI=1S/C35H55NO2/c1-23(12-11-21-36-24(2)25-13-9-8-10-14-25)26-19-20-33(5)29-17-15-27-28(16-18-30(37)32(27,3)4)35(29,7)31(38)22-34(26,33)6/h8-10,13-15,23-24,26,28-31,36-38H,11-12,16-22H2,1-7H3/t23-,24+,26-,28-,29+,30+,31-,33+,34-,35+/m1/s1
Standard InChI Key: KBZIXQMCFUPDIW-SAYMFLDTSA-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: 521.83 | Molecular Weight (Monoisotopic): 521.4233 | AlogP: 7.69 | #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: 9.73 | CX LogP: 6.78 | CX LogD: 4.50 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: 2.17 |
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):