| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4115221
Max Phase: Preclinical
Molecular Formula: C19H19N9O
Molecular Weight: 389.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(Nc2nccc(-c3cnc(N4CCC[C@@H]4C(N)=O)c(C#N)c3)n2)cn1
Standard InChI: InChI=1S/C19H19N9O/c1-27-11-14(10-24-27)25-19-22-5-4-15(26-19)13-7-12(8-20)18(23-9-13)28-6-2-3-16(28)17(21)29/h4-5,7,9-11,16H,2-3,6H2,1H3,(H2,21,29)(H,22,25,26)/t16-/m1/s1
Standard InChI Key: CHSLBFLJIKSYFU-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: 389.42 | Molecular Weight (Monoisotopic): 389.1713 | AlogP: 1.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 138.64 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 2.05 | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.89 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):