ID: ALA3596265
Chembl Id: CHEMBL3596265
PubChem CID: 122182698
Max Phase: Preclinical
Molecular Formula: C21H34Na2O8S2
Molecular Weight: 480.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+]
Standard InChI: InChI=1S/C21H36O8S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(28-30(22,23)24)18-21(17-19)29-31(25,26)27;;/h16-18H,2-15H2,1H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
Standard InChI Key: OQRQPBFKTNNDOK-UHFFFAOYSA-L
| 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: 480.65 | Molecular Weight (Monoisotopic): 480.1852 | AlogP: 5.68 | #Rotatable Bonds: 18 |
| Polar Surface Area: 127.20 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.65 | CX Basic pKa: ┄ | CX LogP: 7.15 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: 0.35 |
| 1. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
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