ID: ALA1159553
Chembl Id: CHEMBL1159553
PubChem CID: 46905200
Max Phase: Preclinical
Molecular Formula: C6H11ClO5
Molecular Weight: 198.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1O[C@@H](CCl)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H11ClO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m0/s1
Standard InChI Key: QMWDIHPSUCUMFU-DHVFOXMCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Molecular Weight: 198.60 | Molecular Weight (Monoisotopic): 198.0295 | AlogP: -1.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 90.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.30 | CX Basic pKa: ┄ | CX LogP: -1.58 | CX LogD: -1.58 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.37 | Np Likeness Score: 1.99 |
| 1. Sufrin JR, Bernacki RJ, Morin MJ, Korytnyk W.. (1980) Halogenated L-fucose and D-galactose analogues: synthesis and metabolic effects., 23 (2): [PMID:7359528] [10.1021/jm00176a008] |
| 2. May JA, Sartorelli AC.. (1979) Synthesis and biological activity of potential antimetabolites of L-fucose., 22 (8): [PMID:573800] [10.1021/jm00194a017] |
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