| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633560
Max Phase: Preclinical
Molecular Formula: C25H18O6
Molecular Weight: 414.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OCc1cc(=O)oc2cc(O)ccc12)OCC1c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C25H18O6/c26-16-9-10-17-15(11-24(27)31-23(17)12-16)13-29-25(28)30-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22,26H,13-14H2
Standard InChI Key: SAXOOPMMEYPTPC-UHFFFAOYSA-N
Associated Targets(Human)
Sialin 56 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 414.41 | Molecular Weight (Monoisotopic): 414.1103 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.57 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: 0.05 |
References
| 1. Dubois L, Pietrancosta N, Cabaye A, Fanget I, Debacker C, Gilormini PA, Dansette PM, Dairou J, Biot C, Froissart R, Goupil-Lamy A, Bertrand HO, Acher FC, McCort-Tranchepain I, Gasnier B, Anne C.. (2020) Amino Acids Bearing Aromatic or Heteroaromatic Substituents as a New Class of Ligands for the Lysosomal Sialic Acid Transporter Sialin., 63 (15): [PMID:32608236] [10.1021/acs.jmedchem.9b02119] |
Source
Source(1):