| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577313
Max Phase: Preclinical
Molecular Formula: C12H12ClN3O
Molecular Weight: 249.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)[nH]c(=O)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C12H12ClN3O/c1-2-9-10(11(17)16-12(14)15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H3,14,15,16,17)
Standard InChI Key: KTEOTBKBKDEYDF-UHFFFAOYSA-N
Associated Targets(Human)
Beta-N-acetyl-D-hexosaminidase-A/B 71 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 249.70 | Molecular Weight (Monoisotopic): 249.0669 | AlogP: 2.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.17 | CX Basic pKa: 1.39 | CX LogP: 2.21 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.64 |
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):