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ID: ALA4226854
Max Phase: Preclinical
Molecular Formula: C27H31NO2S
Molecular Weight: 433.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c(C)s2)cc1
Standard InChI: InChI=1S/C27H31NO2S/c1-7-30-25(29)19-10-8-18(9-11-19)24-28-23(17(2)31-24)20-12-13-21-22(16-20)27(5,6)15-14-26(21,3)4/h8-13,16H,7,14-15H2,1-6H3
Standard InChI Key: ODEHUXTWZOLVMD-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: 433.62 | Molecular Weight (Monoisotopic): 433.2076 | AlogP: 7.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.09 | CX LogP: 8.32 | CX LogD: 8.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.57 |
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):