| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4109238
Max Phase: Preclinical
Molecular Formula: C19H18N8O2
Molecular Weight: 390.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(Nc2nccc(-c3cnc(N4CCC[C@@H]4C(=O)O)c(C#N)c3)n2)cn1
Standard InChI: InChI=1S/C19H18N8O2/c1-26-11-14(10-23-26)24-19-21-5-4-15(25-19)13-7-12(8-20)17(22-9-13)27-6-2-3-16(27)18(28)29/h4-5,7,9-11,16H,2-3,6H2,1H3,(H,28,29)(H,21,24,25)/t16-/m1/s1
Standard InChI Key: KBNXBTCDRKTDCR-MRXNPFEDSA-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: 390.41 | Molecular Weight (Monoisotopic): 390.1553 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.85 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: 2.36 | CX LogP: 1.29 | CX LogD: -1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.73 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):