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ID: ALA5076165
Max Phase: Preclinical
Molecular Formula: C15H16BrF3N8
Molecular Weight: 445.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCc2cnc[nH]2)n1
Standard InChI: InChI=1S/C15H16BrF3N8/c1-9-12(6-27(26-9)7-15(17,18)19)24-14-22-5-11(16)13(25-14)21-3-2-10-4-20-8-23-10/h4-6,8H,2-3,7H2,1H3,(H,20,23)(H2,21,22,24,25)
Standard InChI Key: IJQKEUUDXLTMOB-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase 17A 1791 Activities
Serine/threonine-protein kinase c-TAK1 2532 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 445.25 | Molecular Weight (Monoisotopic): 444.0633 | AlogP: 3.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 7.30 | CX LogP: 2.10 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.58 |
References
| 1. Drewry DH, Annor-Gyamfi JK, Wells CI, Pickett JE, Dederer V, Preuss F, Mathea S, Axtman AD.. (2022) Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration., 65 (2.0): [PMID:34333981] [10.1021/acs.jmedchem.1c00440] |
Source
Source(1):