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ID: ALA5289971
Max Phase: Preclinical
Molecular Formula: C22H19N3O3
Molecular Weight: 373.41
Associated Items:
Representations
Canonical SMILES: COc1cccc(CCNc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
Standard InChI: InChI=1S/C22H19N3O3/c1-28-16-4-2-3-14(11-16)7-10-24-21-18-8-9-23-13-19(18)17-6-5-15(22(26)27)12-20(17)25-21/h2-6,8-9,11-13H,7,10H2,1H3,(H,24,25)(H,26,27)
Standard InChI Key: WHOGRSYMXLDAOH-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II alpha 3512 Activities
Casein kinase II alpha (prime) 1587 Activities
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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 |
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Properties
| Molecular Weight: 373.41 | Molecular Weight (Monoisotopic): 373.1426 | AlogP: 4.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.34 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 4.62 | CX LogP: 2.57 | CX LogD: 0.22 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.78 |
References
| 1. Davis-Gilbert ZW, Krämer A, Dunford JE, Howell S, Senbabaoglu F, Wells CI, Bashore FM, Havener TM, Smith JL, Hossain MA, Oppermann U, Drewry DH, Axtman AD.. (2023) Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2., 14 (4): [PMID:37077385] [10.1021/acsmedchemlett.2c00530] |
Source
Source(1):