| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985538
Max Phase: Preclinical
Molecular Formula: C24H26FN9
Molecular Weight: 459.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1
Standard InChI: InChI=1S/C24H26FN9/c1-32-8-10-33(11-9-32)22-3-2-20(15-28-22)30-24-27-6-4-21(31-24)18-12-17(13-26)23(29-14-18)34-7-5-19(25)16-34/h2-4,6,12,14-15,19H,5,7-11,16H2,1H3,(H,27,30,31)/t19-/m0/s1
Standard InChI Key: BRIFJMBGDLWTAV-IBGZPJMESA-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: 459.53 | Molecular Weight (Monoisotopic): 459.2295 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 7.58 | CX LogP: 3.02 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -2.02 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):