| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201182
Max Phase: Preclinical
Molecular Formula: C13H13BrO3
Molecular Weight: 297.15
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C1\CCCc2c(Br)cccc2C1O
Standard InChI: InChI=1S/C13H13BrO3/c14-11-6-2-5-10-9(11)4-1-3-8(13(10)17)7-12(15)16/h2,5-7,13,17H,1,3-4H2,(H,15,16)/b8-7+
Standard InChI Key: AHZYZMPKGPEHRF-BQYQJAHWSA-N
Associated Targets(non-human)
CaM kinase II alpha 109 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: 297.15 | Molecular Weight (Monoisotopic): 296.0048 | AlogP: 2.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: -0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: 0.36 |
References
| 1. Tian Y, Shehata MA, Gauger SJ, Veronesi C, Hamborg L, Thiesen L, Bruus-Jensen J, Royssen JS, Leurs U, Larsen ASG, Krall J, Solbak SMØ, Wellendorph P, Frølund B.. (2022) Exploring the NCS-382 Scaffold for CaMKIIα Modulation: Synthesis, Biochemical Pharmacology, and Biophysical Characterization of Ph-HTBA as a Novel High-Affinity Brain-Penetrant Stabilizer of the CaMKIIα Hub Domain., 65 (22.0): [PMID:36346645] [10.1021/acs.jmedchem.2c00805] |
Source
Source(1):