ID: ALA4757193
Chembl Id: CHEMBL4757193
PubChem CID: 122380025
Max Phase: Preclinical
Molecular Formula: C8H15NO4
Molecular Weight: 189.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: OC[C@@H]1[C@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
Standard InChI: InChI=1S/C8H15NO4/c10-3-4-5-1-2-8(13,9-5)7(12)6(4)11/h4-7,9-13H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
Standard InChI Key: NLSPHUUFXPUPJJ-GWVFRZDISA-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: Unknown | 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: 189.21 | Molecular Weight (Monoisotopic): 189.1001 | AlogP: -2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 92.95 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.22 | CX Basic pKa: 8.83 | CX LogP: -2.15 | CX LogD: -3.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.32 | Np Likeness Score: 2.73 |
| 1. Viuff A,Salamone S,McLoughlin J,Deane JE,Jensen HH. (2021) The Bicyclic Form of galacto-Noeurostegine Is a Potent Inhibitor of β-Galactocerebrosidase., 12 (1): [PMID:33488964] [10.1021/acsmedchemlett.0c00377] |
Source(1):
