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ID: ALA4226389
Max Phase: Preclinical
Molecular Formula: C17H13NO2S
Molecular Weight: 295.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1
Standard InChI: InChI=1S/C17H13NO2S/c1-11-15(12-5-3-2-4-6-12)18-16(21-11)13-7-9-14(10-8-13)17(19)20/h2-10H,1H3,(H,19,20)
Standard InChI Key: ASPYFAJZIQOSKV-UHFFFAOYSA-N
Associated Targets(Human)
RARA Tclin Retinoic acid receptor alpha (1324 Activities)
RARB Tclin Retinoic acid receptor beta (1232 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 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: 295.36 | Molecular Weight (Monoisotopic): 295.0667 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 2.08 | CX LogP: 4.88 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.17 |
References
| 1. 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):