| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191575
Max Phase: Preclinical
Molecular Formula: C22H21F3N4O5S
Molecular Weight: 510.49
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
Standard InChI: InChI=1S/C22H21F3N4O5S/c1-10(31)26-12-2-4-13(5-3-12)35-22-21(33)19(20(32)17(9-30)34-22)29-8-16(27-28-29)11-6-14(23)18(25)15(24)7-11/h2-8,17,19-22,30,32-33H,9H2,1H3,(H,26,31)/t17-,19+,20+,21-,22+/m1/s1
Standard InChI Key: IOAIBUSJDFUFDE-KHSAKVFQSA-N
Associated Targets(Human)
Galectin-3 545 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 510.49 | Molecular Weight (Monoisotopic): 510.1185 | AlogP: 2.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.84 |
References
| 1. Zetterberg FR, MacKinnon A, Brimert T, Gravelle L, Johnsson RE, Kahl-Knutson B, Leffler H, Nilsson UJ, Pedersen A, Peterson K, Roper JA, Schambye H, Slack RJ, Tantawi S.. (2022) Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors for Treatment of Fibrotic Disease., 65 (19.0): [PMID:36154172] [10.1021/acs.jmedchem.2c00660] |
Source
Source(1):