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ID: ALA4210286
Max Phase: Preclinical
Molecular Formula: C26H29NO4
Molecular Weight: 419.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1
Standard InChI: InChI=1S/C26H29NO4/c1-3-27(4-2)23-13-10-20(11-14-23)24-18-22(12-15-25(24)31-17-5-16-28)19-6-8-21(9-7-19)26(29)30/h6-15,18,28H,3-5,16-17H2,1-2H3,(H,29,30)
Standard InChI Key: OXTQOESTHFNSTI-UHFFFAOYSA-N
Associated Targets(Human)
RARA Tclin Retinoic acid receptor alpha (1324 Activities)
Hepatocyte (2737 Activities)
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RARG Tclin Retinoic acid receptor gamma (1154 Activities)
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RARB Tclin Retinoic acid receptor beta (1232 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: 419.52 | Molecular Weight (Monoisotopic): 419.2097 | AlogP: 5.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.00 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 5.44 | CX LogP: 3.47 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.42 |
References
| 1. Thoreau E, Arlabosse JM, Bouix-Peter C, Chambon S, Chantalat L, Daver S, Dumais L, Duvert G, Feret A, Ouvry G, Pascau J, Raffin C, Rodeville N, Soulet C, Tabet S, Talano S, Portal T.. (2018) Structure-based design of Trifarotene (CD5789), a potent and selective RARγ agonist for the treatment of acne., 28 (10): [PMID:29706423] [10.1016/j.bmcl.2018.04.036] |
Source
Source(1):