| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643591
Max Phase: Preclinical
Molecular Formula: C33H52N2O2
Molecular Weight: 508.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCNCc1cccnc1)[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/C33H52N2O2/c1-22(9-7-17-34-20-23-10-8-18-35-21-23)24-15-16-31(4)27-13-11-25-26(12-14-28(36)30(25,2)3)33(27,6)29(37)19-32(24,31)5/h8,10-11,18,21-22,24,26-29,34,36-37H,7,9,12-17,19-20H2,1-6H3/t22-,24-,26-,27+,28+,29-,31+,32-,33+/m1/s1
Standard InChI Key: JOBNHTCITVIPCJ-OXQNSESWSA-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: 508.79 | Molecular Weight (Monoisotopic): 508.4029 | AlogP: 6.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.38 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 5.14 | CX LogD: 3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.29 | 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):