| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4277109
Max Phase: Preclinical
Molecular Formula: C22H23N3O2
Molecular Weight: 361.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OCc2cnccn2)c1-c1ccc2c(c1)CCNCC2
Standard InChI: InChI=1S/C22H23N3O2/c1-26-20-3-2-4-21(27-15-19-14-24-11-12-25-19)22(20)18-6-5-16-7-9-23-10-8-17(16)13-18/h2-6,11-14,23H,7-10,15H2,1H3
Standard InChI Key: QHZAYRPEVPAPOV-UHFFFAOYSA-N
Associated Targets(Human)
SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)
AURKB Tchem Aurora kinase B/Inner centromere protein (233 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: Small molecule | 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: 361.45 | Molecular Weight (Monoisotopic): 361.1790 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.27 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.01 | CX LogP: 2.56 | CX LogD: 0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.54 |
References
| 1. Barker MD, Liddle J, Atkinson FL, Wilson DM, Dickson MC, Ramirez-Molina C, Lewis H, Davis RP, Somers DO, Neu M, Jones E, Watson R.. (2018) Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease., 28 (21): [PMID:30249354] [10.1016/j.bmcl.2018.09.022] |
Source
Source(1):