| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985372
Max Phase: Preclinical
Molecular Formula: C22H22FN9O
Molecular Weight: 447.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)C(=O)Nc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1
Standard InChI: InChI=1S/C22H22FN9O/c1-13(25)21(33)31-19-3-2-17(11-27-19)29-22-26-6-4-18(30-22)15-8-14(9-24)20(28-10-15)32-7-5-16(23)12-32/h2-4,6,8,10-11,13,16H,5,7,12,25H2,1H3,(H,26,29,30)(H,27,31,33)/t13?,16-/m0/s1
Standard InChI Key: GPDRDNWHAYFRDI-VYIIXAMBSA-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: 447.48 | Molecular Weight (Monoisotopic): 447.1931 | AlogP: 2.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.74 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 8.23 | CX LogP: 1.95 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.86 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):