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ID: ALA5287614
Max Phase: Preclinical
Molecular Formula: C23H15N3O2
Molecular Weight: 365.39
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Nc1ccc3ccccc3c1)c1ccncc12
Standard InChI: InChI=1S/C23H15N3O2/c27-23(28)16-6-8-18-20-13-24-10-9-19(20)22(26-21(18)12-16)25-17-7-5-14-3-1-2-4-15(14)11-17/h1-13H,(H,25,26)(H,27,28)
Standard InChI Key: RDMBYNWOAJKXAP-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 |
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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: 365.39 | Molecular Weight (Monoisotopic): 365.1164 | AlogP: 5.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.11 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.02 | CX Basic pKa: 4.61 | CX LogP: 3.68 | CX LogD: 1.32 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.84 |
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):