| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4639343
Max Phase: Preclinical
Molecular Formula: C25H26N2O8
Molecular Weight: 482.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C25H26N2O8/c28-18-9-10-19-17(13-23(30)35-21(19)14-18)12-22(29)27-20(24(31)32)8-4-5-11-26-25(33)34-15-16-6-2-1-3-7-16/h1-3,6-7,9-10,13-14,20,28H,4-5,8,11-12,15H2,(H,26,33)(H,27,29)(H,31,32)/t20-/m0/s1
Standard InChI Key: SJMZAXRMBAKOOM-FQEVSTJZSA-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: 482.49 | Molecular Weight (Monoisotopic): 482.1689 | AlogP: 2.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 155.17 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: -1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -0.07 |
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):