| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3925691
Max Phase: Preclinical
Molecular Formula: C13H24N2O4
Molecular Weight: 272.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(C)(C)O)C[C@@H]2O1
Standard InChI: InChI=1S/C13H24N2O4/c1-4-5-14-12-15-9-8(19-12)6-7(13(2,3)18)10(16)11(9)17/h7-11,16-18H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-,10+,11+/m0/s1
Standard InChI Key: BYHHXHUHUBAMAS-LADJIXMOSA-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: 272.35 | Molecular Weight (Monoisotopic): 272.1736 | AlogP: -0.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 6.46 | CX LogP: -0.23 | CX LogD: -0.28 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: 0.82 |
References
| 1. (2015) Selective glycosidase inhibitors and uses thereof, |
Source
Source(1):