| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3897302
Max Phase: Preclinical
Molecular Formula: C24H16ClNO3S
Molecular Weight: 433.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(O)c3c(-c4ccc5ccccc5c4O)c(Cl)sc3[nH]c2=O)cc1
Standard InChI: InChI=1S/C24H16ClNO3S/c1-12-6-8-14(9-7-12)17-21(28)19-18(22(25)30-24(19)26-23(17)29)16-11-10-13-4-2-3-5-15(13)20(16)27/h2-11,27H,1H3,(H2,26,28,29)
Standard InChI Key: KTJPVHOHOFMTCJ-UHFFFAOYSA-N
Associated Targets(Human)
AMPK alpha1/beta1/gamma2 16 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 433.92 | Molecular Weight (Monoisotopic): 433.0539 | AlogP: 6.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.32 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.52 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 4.20 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -0.23 |
References
| 1. Cameron KO, Kurumbail RG.. (2016) Recent progress in the identification of adenosine monophosphate-activated protein kinase (AMPK) activators., 26 (21): [PMID:27727125] [10.1016/j.bmcl.2016.09.065] |
Source
Source(1):