| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643679
Max Phase: Preclinical
Molecular Formula: C24H29NO5
Molecular Weight: 411.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC(C)(C)C
Standard InChI: InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)13-21(22(26)27)25-23(28)29-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,13-14H2,1-4H3,(H,25,28)(H,26,27)/t15-,21+/m1/s1
Standard InChI Key: ZOICKZDVMXGKID-VFNWGFHPSA-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: 411.50 | Molecular Weight (Monoisotopic): 411.2046 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.14 |
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):