| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577319
Max Phase: Preclinical
Molecular Formula: C14H17ClN4
Molecular Weight: 276.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H17ClN4/c1-2-3-4-11-12(13(16)19-14(17)18-11)9-5-7-10(15)8-6-9/h5-8H,2-4H2,1H3,(H4,16,17,18,19)
Standard InChI Key: WHBAFINJAVCVTB-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: 276.77 | Molecular Weight (Monoisotopic): 276.1142 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| 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: 7.74 | CX LogP: 3.64 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.66 |
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):