| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4114133
Max Phase: Preclinical
Molecular Formula: C25H26FN9O2
Molecular Weight: 503.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(-c2ccnc(Nc3ccnc(NC(=O)CN4CCOCC4)c3)n2)cnc1N1CC[C@@H](F)C1
Standard InChI: InChI=1S/C25H26FN9O2/c26-19-3-6-35(15-19)24-17(13-27)11-18(14-30-24)21-2-5-29-25(32-21)31-20-1-4-28-22(12-20)33-23(36)16-34-7-9-37-10-8-34/h1-2,4-5,11-12,14,19H,3,6-10,15-16H2,(H2,28,29,31,32,33,36)/t19-/m1/s1
Standard InChI Key: INNNCZDYXKUHLV-LJQANCHMSA-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: 503.54 | Molecular Weight (Monoisotopic): 503.2193 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.19 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 5.59 | CX LogP: 1.98 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -2.08 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):