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ID: ALA5272174
Max Phase: Preclinical
Molecular Formula: C20H15ClN4O2
Molecular Weight: 378.82
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(NCCc1cccc(Cl)c1)c1ncncc12
Standard InChI: InChI=1S/C20H15ClN4O2/c21-14-3-1-2-12(8-14)6-7-23-19-18-16(10-22-11-24-18)15-5-4-13(20(26)27)9-17(15)25-19/h1-5,8-11H,6-7H2,(H,23,25)(H,26,27)
Standard InChI Key: FVGUTYNCPRRPKF-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: 378.82 | Molecular Weight (Monoisotopic): 378.0884 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.00 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 1.59 | CX LogP: 3.92 | CX LogD: 0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.10 |
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):