| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3962072
Max Phase: Preclinical
Molecular Formula: C12H22N2O4
Molecular Weight: 258.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(C)(C)O)C[C@@H]2O1
Standard InChI: InChI=1S/C12H22N2O4/c1-4-13-11-14-8-7(18-11)5-6(12(2,3)17)9(15)10(8)16/h6-10,15-17H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8-,9+,10+/m0/s1
Standard InChI Key: UHNLJOBXKFZWGJ-RXKWGBCNSA-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: 258.32 | Molecular Weight (Monoisotopic): 258.1580 | AlogP: -0.77 | #Rotatable Bonds: 2 |
| 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: 6.53 | CX LogP: -0.76 | CX LogD: -0.81 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: 0.99 |
References
| 1. (2015) Selective glycosidase inhibitors and uses thereof, |
Source
Source(1):