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ID: ALA4282760
Max Phase: Preclinical
Molecular Formula: C11H10F3N3O
Molecular Weight: 257.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc(N)c1-c1cccc(OC(F)(F)F)c1
Standard InChI: InChI=1S/C11H10F3N3O/c1-6-9(10(15)17-16-6)7-3-2-4-8(5-7)18-11(12,13)14/h2-5H,1H3,(H3,15,16,17)
Standard InChI Key: TZWCJEQQTGCAPE-UHFFFAOYSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Mitogen-activated protein kinase kinase kinase 14 1412 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 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: 257.21 | Molecular Weight (Monoisotopic): 257.0776 | AlogP: 2.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.53 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.97 |
References
| 1. Pippione AC, Sainas S, Federico A, Lupino E, Piccinini M, Kubbutat M, Contreras JM, Morice C, Barge A, Ducime A, Boschi D, Al-Karadaghi S, Lolli ML.. (2018) N-Acetyl-3-aminopyrazoles block the non-canonical NF-kB cascade by selectively inhibiting NIK., 9 (6): [PMID:30108985] [10.1039/C8MD00068A] |
Source
Source(1):