| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643202
Max Phase: Preclinical
Molecular Formula: C29H25NO7S
Molecular Weight: 531.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(CSC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1
Standard InChI: InChI=1S/C29H25NO7S/c1-35-18-10-11-19-17(12-27(31)37-26(19)13-18)15-38-16-25(28(32)33)30-29(34)36-14-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25H,14-16H2,1H3,(H,30,34)(H,32,33)/t25-/m0/s1
Standard InChI Key: MHJVUIODRNFXGO-VWLOTQADSA-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: 531.59 | Molecular Weight (Monoisotopic): 531.1352 | AlogP: 5.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.07 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 1.14 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -0.32 |
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):