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ID: ALA5273101
Max Phase: Preclinical
Molecular Formula: C21H18N4O3
Molecular Weight: 374.40
Associated Items:
Representations
Canonical SMILES: COc1cccc(CCNc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
Standard InChI: InChI=1S/C21H18N4O3/c1-28-15-4-2-3-13(9-15)7-8-23-20-19-17(11-22-12-24-19)16-6-5-14(21(26)27)10-18(16)25-20/h2-6,9-12H,7-8H2,1H3,(H,23,25)(H,26,27)
Standard InChI Key: JLSRVJYBKQUFNV-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: 374.40 | Molecular Weight (Monoisotopic): 374.1379 | AlogP: 3.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.23 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 1.59 | CX LogP: 3.16 | CX LogD: -0.17 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -0.82 |
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):