ID: ALA3304228
Chembl Id: CHEMBL3304228
Cas Number: 90-76-6
PubChem CID: 24154
Max Phase: Preclinical
Molecular Formula: C6H13NO5
Molecular Weight: 179.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
Standard InChI Key: MSWZFWKMSRAUBD-GASJEMHNSA-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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| 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: 179.17 | Molecular Weight (Monoisotopic): 179.0794 | AlogP: -3.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 116.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 8.23 | CX LogP: -3.04 | CX LogD: -3.93 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.29 | Np Likeness Score: 2.14 |
| 1. (2014) Fibcd1 for the prevention and treatment of diseases, |
| 2. Han SW, Wang XJ, Cui BS, Sun H, Chen H, Ferreira D, Li S, Hamann MT.. (2021) Hepatoprotective Glucosyloxybenzyl 2-Hydroxy-2-isobutylsuccinates from Pleione yunnanensis., 84 (3.0): [PMID:33606538] [10.1021/acs.jnatprod.0c01117] |
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