| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4207981
Max Phase: Preclinical
Molecular Formula: C12H12N4
Molecular Weight: 212.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc2ccc(C)cc2n2nccc12
Standard InChI: InChI=1S/C12H12N4/c1-8-3-4-9-11(7-8)16-10(5-6-14-16)12(13-2)15-9/h3-7H,1-2H3,(H,13,15)
Standard InChI Key: KWHIRIPOAZJLMT-UHFFFAOYSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
Inhibitor of nuclear factor kappa B kinase beta subunit 5554 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: 212.26 | Molecular Weight (Monoisotopic): 212.1062 | AlogP: 2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.08 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: -1.69 |
References
| 1. Patinote C, Bou Karroum N, Moarbess G, Deleuze-Masquefa C, Hadj-Kaddour K, Cuq P, Diab-Assaf M, Kassab I, Bonnet PA.. (2017) Imidazo[1,2-a]pyrazine, Imidazo[1,5-a]quinoxaline and Pyrazolo[1,5-a]quinoxaline derivatives as IKK1 and IKK2 inhibitors., 138 [PMID:28750313] [10.1016/j.ejmech.2017.07.021] |
Source
Source(1):