| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985522
Max Phase: Preclinical
Molecular Formula: C21H22N8O
Molecular Weight: 402.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(Nc2nccc(-c3cnc(N4C5CCC4CC(O)C5)c(C#N)c3)n2)cn1
Standard InChI: InChI=1S/C21H22N8O/c1-28-12-15(11-25-28)26-21-23-5-4-19(27-21)14-6-13(9-22)20(24-10-14)29-16-2-3-17(29)8-18(30)7-16/h4-6,10-12,16-18,30H,2-3,7-8H2,1H3,(H,23,26,27)
Standard InChI Key: CSSGYZUNMAWHNP-UHFFFAOYSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
Serine/threonine-protein kinase TBK1 3746 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: 402.46 | Molecular Weight (Monoisotopic): 402.1917 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.78 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 2.08 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.33 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):