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ID: ALA512879
Max Phase: Preclinical
Molecular Formula: C15H17NO4S
Molecular Weight: 307.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
Standard InChI: InChI=1S/C15H17NO4S/c1-3-19-8-9-20-13-10(2)21-14(16-13)11-4-6-12(7-5-11)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)
Standard InChI Key: BXLYSGAPEKJSCL-UHFFFAOYSA-N
Associated Targets(Human)
RARB Tclin Retinoic acid receptor beta (1232 Activities)
RARA Tclin Retinoic acid receptor alpha (1324 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 Activities)
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SH-SY5Y (11521 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 307.37 | Molecular Weight (Monoisotopic): 307.0878 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.65 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.25 |
References
| 1. Lund BW, Knapp AE, Piu F, Gauthier NK, Begtrup M, Hacksell U, Olsson R.. (2009) Design, synthesis, and structure-activity analysis of isoform-selective retinoic acid receptor beta ligands., 52 (6): [PMID:19239230] [10.1021/jm801532e] |
| 2. Haffez H, Chisholm DR, Tatum NJ, Valentine R, Redfern C, Pohl E, Whiting A, Przyborski S.. (2018) Probing biological activity through structural modelling of ligand-receptor interactions of 2,4-disubstituted thiazole retinoids., 26 (8): [PMID:29439915] [10.1016/j.bmc.2018.02.002] |
Source
Source(1):