| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642249
Max Phase: Preclinical
Molecular Formula: C28H22ClNO7S
Molecular Weight: 552.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](CSCc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C28H22ClNO7S/c29-22-10-20-15(9-26(32)37-25(20)11-24(22)31)13-38-14-23(27(33)34)30-28(35)36-12-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-11,21,23,31H,12-14H2,(H,30,35)(H,33,34)/t23-/m0/s1
Standard InChI Key: JJNAGBQZMUJMJV-QHCPKHFHSA-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: 552.00 | Molecular Weight (Monoisotopic): 551.0806 | AlogP: 5.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.07 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.49 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 0.45 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.25 | 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):