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ID: ALA4213700
Max Phase: Preclinical
Molecular Formula: C12H10N4O2
Molecular Weight: 242.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccn2c(-c3ccc(O)c(O)c3)cnc12
Standard InChI: InChI=1S/C12H10N4O2/c13-11-12-15-6-8(16(12)4-3-14-11)7-1-2-9(17)10(18)5-7/h1-6,17-18H,(H2,13,14)
Standard InChI Key: PIYLFBGYTMZLTG-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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A-375 9258 Activities
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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: 242.24 | Molecular Weight (Monoisotopic): 242.0804 | AlogP: 1.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 3.45 | CX LogP: 0.27 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.24 |
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] |
| 2. Patinote C,Deleuze-Masquéfa C,Kaddour KH,Vincent LA,Larive R,Zghaib Z,Guichou JF,Assaf MD,Cuq P,Bonnet PA. (2021) Imidazo[1,2-a]quinoxalines for melanoma treatment with original mechanism of action., 212 [PMID:33309473] [10.1016/j.ejmech.2020.113031] |
Source
Source(1):