ID: ALA5187699
Chembl Id: CHEMBL5187699
PubChem CID: 168281893
Max Phase: Preclinical
Molecular Formula: C13H16O6
Molecular Weight: 268.26
Associated Items:
Canonical SMILES: O[C@H]1[C@@H](O)[C@H](C2CO2)O[C@@H](Oc2ccccc2)[C@@H]1O
Standard InChI: InChI=1S/C13H16O6/c14-9-10(15)12(8-6-17-8)19-13(11(9)16)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8?,9-,10+,11+,12-,13+/m0/s1
Standard InChI Key: BGULDTQQEDQGRU-AMORWQLYSA-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: | 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: 268.26 | Molecular Weight (Monoisotopic): 268.0947 | AlogP: -0.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: 1.64 |
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source(1):
