| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4110039
Max Phase: Preclinical
Molecular Formula: C24H27N9O
Molecular Weight: 457.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2ccc(Nc3nccc(-c4cnc(N5CC[C@H](O)C5)c(C#N)c4)n3)cn2)CCN1
Standard InChI: InChI=1S/C24H27N9O/c1-16-14-32(9-7-26-16)22-3-2-19(13-28-22)30-24-27-6-4-21(31-24)18-10-17(11-25)23(29-12-18)33-8-5-20(34)15-33/h2-4,6,10,12-13,16,20,26,34H,5,7-9,14-15H2,1H3,(H,27,30,31)/t16-,20+/m1/s1
Standard InChI Key: FSFXOGICGPZPDS-UZLBHIALSA-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: 457.54 | Molecular Weight (Monoisotopic): 457.2339 | AlogP: 1.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.12 | Molecular Species: BASE | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 8.91 | CX LogP: 2.17 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.62 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):