| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204391
Max Phase: Preclinical
Molecular Formula: C31H34N6O5S
Molecular Weight: 602.72
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
Standard InChI: InChI=1S/C31H34N6O5S/c1-42-27-7-9-28(10-8-27)43(40,41)37-18-16-36(17-19-37)31(39)25-6-11-29(33-21-25)30(38)34-26-12-14-35(15-13-26)22-24-4-2-23(20-32)3-5-24/h2-11,21,26H,12-19,22H2,1H3,(H,34,38)
Standard InChI Key: AVWVDLCYEHDFRA-UHFFFAOYSA-N
Associated Targets(Human)
AMP-activated protein kinase, AMPK 12273 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 602.72 | Molecular Weight (Monoisotopic): 602.2311 | AlogP: 2.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 135.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 1.65 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.42 | Np Likeness Score: -1.93 |
References
| 1. Shaw SJ, Goff DA, Carroll DC, Singh R, Sweeny DJ, Park G, Jenkins Y, Markovtsov V, Sun TQ, Issakani SD, Hitoshi Y, Payan DG.. (2022) Structure activity relationships leading to the identification of the indirect activator of AMPK, R419., 71 [PMID:35973281] [10.1016/j.bmc.2022.116951] |
Source
Source(1):