| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4106630
Max Phase: Preclinical
Molecular Formula: C20H22N8O2
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H](O)CO)c3)n2)cnc1N1CCCC1
Standard InChI: InChI=1S/C20H22N8O2/c21-8-14-7-15(9-23-19(14)27-5-1-2-6-27)18-3-4-22-20(26-18)25-16-10-24-28(11-16)12-17(30)13-29/h3-4,7,9-11,17,29-30H,1-2,5-6,12-13H2,(H,22,25,26)/t17-/m1/s1
Standard InChI Key: AEGHJSIDRASQIE-QGZVFWFLSA-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: 406.45 | Molecular Weight (Monoisotopic): 406.1866 | AlogP: 1.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.01 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.64 | CX Basic pKa: 2.10 | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.78 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):