| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267413
Max Phase: Preclinical
Molecular Formula: C30H26F4N4O4
Molecular Weight: 582.55
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2ccc(CN3C=C4C(=O)N(c5ccc(F)c(C(F)(F)F)c5)N=C4CC3)cc2)cc1OC
Standard InChI: InChI=1S/C30H26F4N4O4/c1-41-26-10-5-19(13-27(26)42-2)15-35-28(39)20-6-3-18(4-7-20)16-37-12-11-25-22(17-37)29(40)38(36-25)21-8-9-24(31)23(14-21)30(32,33)34/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,35,39)
Standard InChI Key: PXBJBMQJJJOFGR-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: 582.55 | Molecular Weight (Monoisotopic): 582.1890 | AlogP: 5.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.37 | Np Likeness Score: -1.21 |
References
| 1. Zhao Z, Dai X, Li C, Wang X, Tian J, Feng Y, Xie J, Ma C, Nie Z, Fan P, Qian M, He X, Wu S, Zhang Y, Zheng X.. (2020) Pyrazolone structural motif in medicinal chemistry: Retrospect and prospect., 186 [PMID:31761383] [10.1016/j.ejmech.2019.111893] |
Source
Source(1):