| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179604
Max Phase: Preclinical
Molecular Formula: C21H22O11
Molecular Weight: 450.40
Associated Items:
Representations
Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15+,17-,18-,19-,20+,21+/m1/s1
Standard InChI Key: ZROGCCBNZBKLEL-GROANERISA-N
Associated Targets(non-human)
srtA Sortase A (6 Activities)
Streptococcus mutans (2687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 450.40 | Molecular Weight (Monoisotopic): 450.1162 | AlogP: 0.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 186.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.74 | CX Basic pKa: | CX LogP: 1.09 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: 2.51 |
References
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source
Source(1):