| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648636
Max Phase: Preclinical
Molecular Formula: C33H55N3O2
Molecular Weight: 525.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCNCCCn1ccnc1)[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/C33H55N3O2/c1-23(9-7-16-34-17-8-19-36-20-18-35-22-36)24-14-15-31(4)27-12-10-25-26(11-13-28(37)30(25,2)3)33(27,6)29(38)21-32(24,31)5/h10,18,20,22-24,26-29,34,37-38H,7-9,11-17,19,21H2,1-6H3/t23-,24-,26-,27+,28+,29-,31+,32-,33+/m1/s1
Standard InChI Key: LENXTOOUMVYVFH-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: 525.82 | Molecular Weight (Monoisotopic): 525.4294 | AlogP: 6.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 70.31 | 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: 10.60 | CX LogP: 4.60 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: 1.95 |
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):