| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198432
Max Phase: Preclinical
Molecular Formula: C21H18Cl2O3
Molecular Weight: 389.28
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C1\CCCc2c(/C=C/c3c(Cl)cccc3Cl)cccc2C1O
Standard InChI: InChI=1S/C21H18Cl2O3/c22-18-8-3-9-19(23)17(18)11-10-13-4-1-7-16-15(13)6-2-5-14(21(16)26)12-20(24)25/h1,3-4,7-12,21,26H,2,5-6H2,(H,24,25)/b11-10+,14-12+
Standard InChI Key: JVXBXDVALLBIBY-CYZWUHAYSA-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: 389.28 | Molecular Weight (Monoisotopic): 388.0633 | AlogP: 5.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.27 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: 0.30 |
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):