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ID: ALA4224900
Max Phase: Preclinical
Molecular Formula: C25H27NO2S
Molecular Weight: 405.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C25H27NO2S/c1-15-21(26-22(29-15)16-6-8-17(9-7-16)23(27)28)18-10-11-19-20(14-18)25(4,5)13-12-24(19,2)3/h6-11,14H,12-13H2,1-5H3,(H,27,28)
Standard InChI Key: YRZNHBLQJUPPIB-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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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: 405.56 | Molecular Weight (Monoisotopic): 405.1763 | AlogP: 6.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 2.08 | CX LogP: 7.51 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.45 |
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):