ID: ALA3590183
Chembl Id: CHEMBL3590183
PubChem CID: 122181404
Max Phase: Preclinical
Molecular Formula: C19H28O12
Molecular Weight: 448.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C19H28O12/c1-27-8-2-4-9(5-3-8)28-18-16(26)14(24)17(11(7-21)30-18)31-19-15(25)13(23)12(22)10(6-20)29-19/h2-5,10-26H,6-7H2,1H3/t10-,11-,12+,13+,14-,15-,16-,17+,18-,19-/m1/s1
Standard InChI Key: PJFQMORRZLJWQE-QHWVJQBVSA-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: 448.42 | Molecular Weight (Monoisotopic): 448.1581 | AlogP: -3.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 187.76 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.93 | CX Basic pKa: | CX LogP: -2.53 | CX LogD: -2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: 1.58 |
| 1. Pera NP, Pieters RJ. (2014) Towards bacterial adhesion-based therapeutics and detection methods, 5 (8): [10.1039/C3MD00346A] |
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