ID: ALA37104
Chembl Id: CHEMBL37104
Max Phase: Preclinical
Molecular Formula: C6H12O5
Molecular Weight: 164.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O)C[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1
Standard InChI Key: IMPKVMRTXBRHRB-TVIMKVIFSA-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: 164.16 | Molecular Weight (Monoisotopic): 164.0685 | AlogP: -2.81 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 101.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.61 | CX Basic pKa: ┄ | CX LogP: -3.09 | CX LogD: -3.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.27 | Np Likeness Score: 1.52 |
| 1. Ogawa S, Uetsuki S, Tezuka Y, Morikawa T, Takahashi A, Sato K.. (1999) Synthesis and evaluation of glucocerebrosidase inhibitory activity of anhydro deoxyinositols from (+)-epi- and (-)-vibo-quercitols., 9 (11): [PMID:10386923] [10.1016/s0960-894x(99)00223-1] |
Source(1):
