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ID: ALA1337303
Max Phase: Preclinical
Molecular Formula: C6H13NO4
Molecular Weight: 163.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5+,6-/m1/s1
Standard InChI Key: LXBIFEVIBLOUGU-ARQDHWQXSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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: 163.17 | Molecular Weight (Monoisotopic): 163.0845 | AlogP: -2.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 92.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 8.06 | CX LogP: -2.89 | CX LogD: -3.63 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.28 | Np Likeness Score: 2.44 |
References
| 1. Winkler DA, Holan G.. (1989) Design of potential anti-HIV agents. 1. Mannosidase inhibitors., 32 (9): [PMID:2504921] [10.1021/jm00129a011] |
| 2. Dumas DP, Kajimoto T, Liu KK, Wong C, Berkowitz DB, Danieshefsky SJ. (1992) Azasugar and glycal inhibitors of -L-fucosidase, 2 (1): [10.1016/S0960-894X(00)80649-6] |
| 3. PubChem BioAssay data set, |
