| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3577321
Max Phase: Preclinical
Molecular Formula: C13H13F3N4
Molecular Weight: 282.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C13H13F3N4/c1-2-9-10(11(17)20-12(18)19-9)7-3-5-8(6-4-7)13(14,15)16/h3-6H,2H2,1H3,(H4,17,18,19,20)
Standard InChI Key: VLKKZYOUJMHNRD-UHFFFAOYSA-N
Associated Targets(Human)
Beta-hexosaminidase subunit alpha 76 Activities
Beta-N-acetyl-D-hexosaminidase-A/B 71 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: 282.27 | Molecular Weight (Monoisotopic): 282.1092 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 3.02 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -0.97 |
References
| 1. Tropak MB, Zhang J, Yonekawa S, Rigat BA, Aulakh VS, Smith MR, Hwang HJ, Ciufolini MA, Mahuran DJ.. (2015) Pyrimethamine Derivatives: Insight into Binding Mechanism and Improved Enhancement of Mutant β-N-acetylhexosaminidase Activity., 58 (11): [PMID:25984755] [10.1021/jm5017895] |
Source
Source(1):