| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287531
Max Phase: Preclinical
Molecular Formula: C14H12N4O
Molecular Weight: 252.28
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
Standard InChI: InChI=1S/C14H12N4O/c1-9(19)18-11-4-2-3-10(7-11)13-12-5-6-15-14(12)17-8-16-13/h2-8H,1H3,(H,18,19)(H,15,16,17)
Standard InChI Key: YAJKTHRIWKTLDH-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase JAK3 8349 Activities
Maternal embryonic leucine zipper kinase 3491 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 252.28 | Molecular Weight (Monoisotopic): 252.1011 | AlogP: 2.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: 4.60 | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.31 |
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):