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ID: ALA5270221
Max Phase: Preclinical
Molecular Formula: C12H6F6N2O
Molecular Weight: 308.18
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
Standard InChI: InChI=1S/C12H6F6N2O/c13-11(14,15)8-2-6(1-7(5-19)10(20)21)3-9(4-8)12(16,17)18/h1-4H,(H2,20,21)/b7-1+
Standard InChI Key: PGZKKYMEBFZCMM-LREOWRDNSA-N
Associated Targets(Human)
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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RPS6KA3 Tchem Ribosomal protein S6 kinase alpha 3 (4284 Activities)
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MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)
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JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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MELK Tchem Maternal embryonic leucine zipper kinase (3491 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: 308.18 | Molecular Weight (Monoisotopic): 308.0384 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.88 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -0.83 |
References
| 1. Petri L, Egyed A, Bajusz D, Imre T, Hetényi A, Martinek T, Ábrányi-Balogh P, Keserű GM.. (2020) An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases., 207 [PMID:32971426] [10.1016/j.ejmech.2020.112836] |
Source
Source(1):