| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4632641
Max Phase: Preclinical
Molecular Formula: C8H4F6S
Molecular Weight: 246.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(S)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
Standard InChI Key: KCAQWPZIMLLEAF-UHFFFAOYSA-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: 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: 246.18 | Molecular Weight (Monoisotopic): 245.9938 | AlogP: 4.01 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.54 | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: -0.77 |
References
| 1. Petri L, Ábrányi-Balogh P, Varga PR, Imre T, Keserű GM.. (2020) Comparative reactivity analysis of small-molecule thiol surrogates., 28 (7): [PMID:32081630] [10.1016/j.bmc.2020.115357] |
| 2. 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):