| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577320
Max Phase: Preclinical
Molecular Formula: C11H12ClN5
Molecular Weight: 249.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C11H12ClN5/c12-7-3-1-6(2-4-7)9-8(5-13)16-11(15)17-10(9)14/h1-4H,5,13H2,(H4,14,15,16,17)
Standard InChI Key: XLDXTROHOWXTIJ-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: 249.71 | Molecular Weight (Monoisotopic): 249.0781 | AlogP: 1.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.84 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 1.12 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.79 |
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):