| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4112421
Max Phase: Preclinical
Molecular Formula: C23H23N11O
Molecular Weight: 469.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(NC(=O)[C@H]2CCCN2c2ncc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C#N)cn1
Standard InChI: InChI=1S/C23H23N11O/c1-32-13-17(11-27-32)29-22(35)20-4-3-7-34(20)21-15(9-24)8-16(10-26-21)19-5-6-25-23(31-19)30-18-12-28-33(2)14-18/h5-6,8,10-14,20H,3-4,7H2,1-2H3,(H,29,35)(H,25,30,31)/t20-/m1/s1
Standard InChI Key: IDCGJODQYHWQCN-HXUWFJFHSA-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 |
|---|
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: 469.51 | Molecular Weight (Monoisotopic): 469.2087 | AlogP: 2.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.47 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.64 | CX Basic pKa: 2.14 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -1.85 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):