| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5182678
Max Phase: Preclinical
Molecular Formula: C21H20O3
Molecular Weight: 320.39
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C1\CCCc2c(/C=C/c3ccccc3)cccc2C1O
Standard InChI: InChI=1S/C21H20O3/c22-20(23)14-17-9-5-10-18-16(8-4-11-19(18)21(17)24)13-12-15-6-2-1-3-7-15/h1-4,6-8,11-14,21,24H,5,9-10H2,(H,22,23)/b13-12+,17-14+
Standard InChI Key: XEQQGNUZWFTKQE-MIFVOYFBSA-N
Associated Targets(Human)
CaM kinase II alpha 1938 Activities
Associated Targets(non-human)
CaM kinase II alpha 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 320.39 | Molecular Weight (Monoisotopic): 320.1412 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| 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: 4.36 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: 0.63 |
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):