ID: ALA36704
Chembl Id: CHEMBL36704
PubChem CID: 44284356
Max Phase: Preclinical
Molecular Formula: C6H10O4
Molecular Weight: 146.14
Molecule Type: Small molecule
Associated Items:
Synonyms: D-29 | CHEMBL36704|D-29
Canonical SMILES: O[C@@H]1[C@H](O)[C@H]2O[C@H]2C[C@H]1O
Standard InChI: InChI=1S/C6H10O4/c7-2-1-3-6(10-3)5(9)4(2)8/h2-9H,1H2/t2-,3+,4+,5+,6+/m1/s1
Standard InChI Key: NIYWTJIYWNRVQU-URLGYRAOSA-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: 146.14 | Molecular Weight (Monoisotopic): 146.0579 | AlogP: -1.76 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.78 | CX Basic pKa: ┄ | CX LogP: -1.93 | CX LogD: -1.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.35 | Np Likeness Score: 3.02 |
| 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] |
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