| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4217313
Max Phase: Preclinical
Molecular Formula: C12H12N4
Molecular Weight: 212.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc2ccccc2n2nccc12
Standard InChI: InChI=1S/C12H12N4/c1-15(2)12-11-7-8-13-16(11)10-6-4-3-5-9(10)14-12/h3-8H,1-2H3
Standard InChI Key: MWFIVQCNHMIILZ-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: 1.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 33.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.93 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -1.66 |
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):