| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577318
Max Phase: Preclinical
Molecular Formula: C13H15ClN4
Molecular Weight: 262.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C13H15ClN4/c1-7(2)11-10(12(15)18-13(16)17-11)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H4,15,16,17,18)
Standard InChI Key: KGYSRPLLVJNNKG-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: 262.74 | Molecular Weight (Monoisotopic): 262.0985 | AlogP: 3.08 | #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: 7.61 | CX LogP: 3.29 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.68 |
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):