ID: ALA303545
Chembl Id: CHEMBL303545
PubChem CID: 44306314
Max Phase: Preclinical
Molecular Formula: C6H13NO3
Molecular Weight: 147.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1NCC[C@@H](O)C1O
Standard InChI: InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6?/m1/s1
Standard InChI Key: YZNNBIPIQWYLDM-QYRBDRAASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 147.17 | Molecular Weight (Monoisotopic): 147.0895 | AlogP: -1.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 8.63 | CX LogP: -2.20 | CX LogD: -3.45 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.35 | Np Likeness Score: 2.96 |
| 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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