| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985702
Max Phase: Preclinical
Molecular Formula: C23H27N9O
Molecular Weight: 445.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(Nc2ccc(Nc3nccc(-c4cnc(NCCO)c(C#N)c4)n3)cn2)CC1
Standard InChI: InChI=1S/C23H27N9O/c1-32-9-5-18(6-10-32)29-21-3-2-19(15-27-21)30-23-26-7-4-20(31-23)17-12-16(13-24)22(28-14-17)25-8-11-33/h2-4,7,12,14-15,18,33H,5-6,8-11H2,1H3,(H,25,28)(H,27,29)(H,26,30,31)
Standard InChI Key: ITONMNJULYBUAG-UHFFFAOYSA-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: 445.53 | Molecular Weight (Monoisotopic): 445.2339 | AlogP: 2.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.91 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 8.67 | CX LogP: 1.09 | CX LogD: -0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.72 |
References
| 1. (2016) Pyrimidine compounds useful in the treatment of diseases mediated by IKKE and/or TBK1 mechanisms, |
Source
Source(1):