| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157924
Max Phase: Preclinical
Molecular Formula: C12H13N3O
Molecular Weight: 215.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCc1cn(C(=O)c2ccccc2)cn1
Standard InChI: InChI=1S/C12H13N3O/c13-7-6-11-8-15(9-14-11)12(16)10-4-2-1-3-5-10/h1-5,8-9H,6-7,13H2
Standard InChI Key: LGGPDUCDDGTTBT-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-glucosidase 120 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: 215.26 | Molecular Weight (Monoisotopic): 215.1059 | AlogP: 1.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.91 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 0.47 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.41 |
References
| 1. Field RA, Haines AH, Chrystal EJ. (1991) The Interaction of Anhydroalditols with Sweet-Almond -glucosidase and Escherichia coli -galactosidase: implications for the design of potent glycosidase inhibitors, 1 (12): [10.1016/S0960-894X(01)81044-1] |
Source
Source(1):