ID: ALA1794796
Chembl Id: CHEMBL1794796
PubChem CID: 456279
Max Phase: Preclinical
Molecular Formula: C6H13NO4
Molecular Weight: 163.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@@H](O)[C@H]1NC[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1
Standard InChI Key: RVNSAAIWCWTCTJ-KVTDHHQDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 163.17 | Molecular Weight (Monoisotopic): 163.0845 | AlogP: -2.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.95 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.16 | CX Basic pKa: 9.04 | CX LogP: -2.89 | CX LogD: -4.53 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.30 | Np Likeness Score: 2.48 |
| 1. Winkler DA, Holan G.. (1989) Design of potential anti-HIV agents. 1. Mannosidase inhibitors., 32 (9): [PMID:2504921] [10.1021/jm00129a011] |
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