| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3952267
Max Phase: Preclinical
Molecular Formula: C11H20N2O3S
Molecular Weight: 260.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@@H]1C[C@H]2SC(N(C)C)=N[C@H]2[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H20N2O3S/c1-5(14)6-4-7-8(10(16)9(6)15)12-11(17-7)13(2)3/h5-10,14-16H,4H2,1-3H3/t5-,6+,7-,8-,9+,10+/m1/s1
Standard InChI Key: BJJIUHHMYPWQRV-BWTWBLBVSA-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: 260.36 | Molecular Weight (Monoisotopic): 260.1195 | AlogP: -0.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 8.46 | CX LogP: -0.63 | CX LogD: -1.71 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 0.44 |
References
| 1. (2015) Selective glycosidase inhibitors and uses thereof, |
Source
Source(1):