ID: ALA289129
Chembl Id: CHEMBL289129
PubChem CID: 44283866
Max Phase: Preclinical
Molecular Formula: C6H11ClO4
Molecular Weight: 182.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1O[C@@H](O)C(Cl)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H11ClO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2?,3?,4-,5-,6-/m1/s1
Standard InChI Key: MNJFTACKHXNCPC-YHMDAOSXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 182.60 | Molecular Weight (Monoisotopic): 182.0346 | AlogP: -0.95 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.25 | CX Basic pKa: ┄ | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.42 | Np Likeness Score: 2.04 |
| 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] |
Source(1):
