| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115664
Max Phase: Preclinical
Molecular Formula: C9H16N2O3S
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2S1
Standard InChI: InChI=1S/C9H16N2O3S/c1-10-9-11-6-5(15-9)2-4(3-12)7(13)8(6)14/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5+,6+,7-,8-/m1/s1
Standard InChI Key: FUCISEZRUFPPGT-DWOUCZDBSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 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: 232.31 | Molecular Weight (Monoisotopic): 232.0882 | AlogP: -1.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 8.38 | CX LogP: -1.31 | CX LogD: -2.31 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: 0.94 |
References
| 1. (2015) Selective glycosidase inhibitors and uses thereof, |
Source
Source(1):